Ba3Sr(Cu2O5)2

High-Entropy Materials HEA

MP-ID: mp-1076189 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba3Sr(Cu2O5)2

MP-ID

mp-1076189

Elements

Sites

144

Density

5.7009

g/cm³

Volume

2,129.30

Å³

Cell a

11.2939

Cell b

11.2246

Cell c

18.5922

α Angle

107.58

β Angle

107.73

γ Angle

89.96

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.26	16.7967	3.3	(0,0,1)
10.53	8.3983	22.2	(0,0,2)
16.65	5.3230	5.4	(0,2,0)
16.65	5.3230	3.8	(0,2,-2)
21.16	4.1992	9.5	(0,0,4)
22.33	3.9820	10.7	(2,2,-2)
22.34	3.9794	10.7	(2,-2,0)
22.43	3.9638	3.7	(0,2,2)
22.43	3.9637	2.4	(0,2,-4)
24.74	3.5986	2.0	(2,2,-4)
24.75	3.5974	2.8	(2,2,0)
24.75	3.5968	2.2	(2,-2,-2)
24.76	3.5955	2.6	(2,-2,2)
30.94	2.8900	85.3	(2,2,-6)
30.95	2.8891	84.8	(2,-2,-4)
30.96	2.8888	84.4	(2,2,2)
30.97	2.8878	84.7	(2,-2,4)
31.03	2.8825	1.4	(0,2,4)
31.03	2.8824	2.0	(0,2,-6)
31.69	2.8235	100.0	(4,0,-2)
31.89	2.8061	90.5	(0,4,-2)
31.97	2.7994	3.7	(0,0,6)
38.41	2.3438	11.6	(4,0,-6)
38.43	2.3424	11.6	(4,0,2)

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Energy Properties

Formation Energy/atom

-1.83346

eV/atom

Energy/atom

-5.90711

eV/atom

Energy above Hull

0.1034

eV/atom

Uncorrected Energy

-5.5255

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.6462

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0655

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaackpow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076189

Reference Citation

The crystal structure and related material properties of Ba3Sr(Cu2O5)2 were obtained from the Materials Project database (MP-ID: mp-1076189, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba3Sr(Cu2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29391226
_cell_length_b   11.22454960
_cell_length_c   18.59220691
_cell_angle_alpha   107.58008044
_cell_angle_beta   107.72758871
_cell_angle_gamma   89.96288131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Sr(Cu2O5)2
_chemical_formula_sum   'Ba24 Sr8 Cu32 O80'
_cell_volume   2129.29708424
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.30716700  0.05680700  0.11291800  1.0
  Ba  Ba1  1  0.30710300  0.05957500  0.61652100  1.0
  Ba  Ba2  1  0.30707000  0.55477600  0.11214800  1.0
  Ba  Ba3  1  0.80721400  0.05760800  0.11522000  1.0
  Ba  Ba4  1  0.80607000  0.55558100  0.11314600  1.0
  Ba  Ba5  1  0.80842900  0.55572400  0.61365700  1.0
  Ba  Ba6  1  0.19248700  0.44297600  0.38769000  1.0
  Ba  Ba7  1  0.19338400  0.94688600  0.38916300  1.0
  Ba  Ba8  1  0.19329300  0.94242800  0.88366900  1.0
  Ba  Ba9  1  0.69607800  0.44293200  0.38815000  1.0
  Ba  Ba10  1  0.69220500  0.44169700  0.88402300  1.0
  Ba  Ba11  1  0.69576700  0.94598600  0.38835300  1.0
  Ba  Ba12  1  0.69168300  0.94307000  0.88559100  1.0
  Ba  Ba13  1  0.05721000  0.30701600  0.11251200  1.0
  Ba  Ba14  1  0.05801100  0.80548400  0.11290300  1.0
  Ba  Ba15  1  0.55571800  0.30775400  0.11289700  1.0
  Ba  Ba16  1  0.55576000  0.80571200  0.11275600  1.0
  Ba  Ba17  1  0.55754500  0.80716400  0.61433800  1.0
  Ba  Ba18  1  0.44428700  0.19385500  0.38823700  1.0
  Ba  Ba19  1  0.44417500  0.69354500  0.38786900  1.0
  Ba  Ba20  1  0.44217200  0.69214500  0.88446800  1.0
  Ba  Ba21  1  0.94305500  0.19282100  0.88390700  1.0
  Ba  Ba22  1  0.94387100  0.69411100  0.38807200  1.0
  Ba  Ba23  1  0.94410900  0.69290600  0.88524100  1.0
  Sr  Sr24  1  0.30575900  0.55511000  0.60811400  1.0
  Sr  Sr25  1  0.80902600  0.05832000  0.60846800  1.0
  Sr  Sr26  1  0.19915700  0.44133500  0.88951800  1.0
  Sr  Sr27  1  0.05728300  0.30267500  0.60923100  1.0
  Sr  Sr28  1  0.05709400  0.79961700  0.60768800  1.0
  Sr  Sr29  1  0.55623300  0.30068800  0.60750800  1.0
  Sr  Sr30  1  0.44838100  0.19925100  0.89162400  1.0
  Sr  Sr31  1  0.95054100  0.19966100  0.39544100  1.0
  Cu  Cu32  1  0.00093900  0.99989700  0.99922900  1.0
  Cu  Cu33  1  0.00413900  0.00383500  0.50600000  1.0
  Cu  Cu34  1  0.00058100  0.49815100  0.99669900  1.0
  Cu  Cu35  1  0.00539200  0.50200300  0.50598000  1.0
  Cu  Cu36  1  0.49958200  0.99920500  0.99702700  1.0
  Cu  Cu37  1  0.50477700  0.00314100  0.50532900  1.0
  Cu  Cu38  1  0.49872700  0.49745100  0.99541900  1.0
  Cu  Cu39  1  0.50399600  0.50219500  0.50630700  1.0
  Cu  Cu40  1  0.24967200  0.24774200  0.99516100  1.0
  Cu  Cu41  1  0.25444000  0.25380500  0.50636900  1.0
  Cu  Cu42  1  0.24983400  0.74741800  0.99656200  1.0
  Cu  Cu43  1  0.25325700  0.75200800  0.50483600  1.0
  Cu  Cu44  1  0.74943800  0.24833800  0.99671800  1.0
  Cu  Cu45  1  0.75568900  0.25203400  0.50541000  1.0
  Cu  Cu46  1  0.75096100  0.74950600  0.99915800  1.0
  Cu  Cu47  1  0.75565300  0.75398700  0.50645100  1.0
  Cu  Cu48  1  0.11316200  0.09914900  0.25268800  1.0
  Cu  Cu49  1  0.11203600  0.09756400  0.74585500  1.0
  Cu  Cu50  1  0.11527200  0.59798300  0.25076900  1.0
  Cu  Cu51  1  0.11564600  0.59043100  0.74848900  1.0
  Cu  Cu52  1  0.61803500  0.09886500  0.25118000  1.0
  Cu  Cu53  1  0.61290900  0.09937400  0.75067900  1.0
  Cu  Cu54  1  0.61639100  0.59866600  0.25067100  1.0
  Cu  Cu55  1  0.60804700  0.58798400  0.74539000  1.0
  Cu  Cu56  1  0.36582600  0.40158500  0.25046500  1.0
  Cu  Cu57  1  0.35806000  0.40300800  0.74745700  1.0
  Cu  Cu58  1  0.36497300  0.90314900  0.25052700  1.0
  Cu  Cu59  1  0.35964100  0.90486500  0.74900800  1.0
  Cu  Cu60  1  0.86601700  0.39877900  0.25126900  1.0
  Cu  Cu61  1  0.86390300  0.39912400  0.74696000  1.0
  Cu  Cu62  1  0.86663900  0.90707900  0.25282300  1.0
  Cu  Cu63  1  0.86519100  0.90621400  0.74669700  1.0
  O  O64  1  0.12060400  0.13006800  0.49947200  1.0
  O  O65  1  0.12397700  0.12445900  0.99617300  1.0
  O  O66  1  0.12720500  0.62544700  0.50338000  1.0
  O  O67  1  0.12526200  0.61906200  0.99341100  1.0
  O  O68  1  0.62868500  0.12738400  0.50398500  1.0
  O  O69  1  0.61962900  0.12570000  0.99466200  1.0
  O  O70  1  0.62486600  0.62535400  0.49948000  1.0
  O  O71  1  0.62261000  0.62333700  0.99651400  1.0
  O  O72  1  0.12701800  0.37516500  0.99695100  1.0
  O  O73  1  0.12858000  0.37755500  0.50812800  1.0
  O  O74  1  0.12570400  0.87469300  0.00100200  1.0
  O  O75  1  0.12583000  0.87592800  0.50719700  1.0
  O  O76  1  0.62143700  0.37203700  0.99817200  1.0
  O  O77  1  0.62644000  0.37387600  0.50628200  1.0
  O  O78  1  0.62568400  0.87543900  0.00141200  1.0
  O  O79  1  0.63272700  0.88197800  0.50724100  1.0
  O  O80  1  0.37841700  0.12853000  0.50231500  1.0
  O  O81  1  0.37462700  0.12471400  0.99274600  1.0
  O  O82  1  0.37238500  0.62239900  0.50115800  1.0
  O  O83  1  0.36923500  0.61735600  0.99282900  1.0
  O  O84  1  0.87832700  0.12708800  0.50032200  1.0
  O  O85  1  0.87328700  0.12318700  0.99747900  1.0
  O  O86  1  0.87937100  0.62641000  0.50143000  1.0
  O  O87  1  0.87377900  0.62288300  0.99697900  1.0
  O  O88  1  0.37296200  0.37313600  0.99549900  1.0
  O  O89  1  0.37909300  0.38032700  0.50965400  1.0
  O  O90  1  0.37500000  0.87607500  0.00073300  1.0
  O  O91  1  0.37685400  0.87872500  0.50438800  1.0
  O  O92  1  0.87527800  0.37624700  0.00031200  1.0
  O  O93  1  0.88382200  0.37333400  0.50506600  1.0
  O  O94  1  0.87560400  0.87685900  0.00184500  1.0
  O  O95  1  0.88124800  0.88235100  0.51029200  1.0
  O  O96  1  0.07125200  0.08277900  0.14612900  1.0
  O  O97  1  0.06744100  0.09277600  0.64074000  1.0
  O  O98  1  0.07298300  0.58237900  0.14451700  1.0
  O  O99  1  0.08253600  0.58744600  0.64457800  1.0
  O  O100  1  0.57209700  0.08414700  0.14484900  1.0
  O  O101  1  0.57872100  0.09117300  0.64569500  1.0
  O  O102  1  0.57198400  0.58161900  0.14417800  1.0
  O  O103  1  0.56657000  0.58012300  0.64007200  1.0
  O  O104  1  0.42900600  0.41614900  0.35666500  1.0
  O  O105  1  0.42293900  0.41073300  0.85331700  1.0
  O  O106  1  0.42930900  0.91835400  0.35663700  1.0
  O  O107  1  0.42481400  0.91885300  0.85507300  1.0
  O  O108  1  0.92921900  0.40693300  0.35649500  1.0
  O  O109  1  0.93300400  0.41844400  0.85365600  1.0
  O  O110  1  0.92919500  0.91862200  0.35859100  1.0
  O  O111  1  0.92837300  0.91873900  0.85249500  1.0
  O  O112  1  0.32224600  0.31169800  0.14394200  1.0
  O  O113  1  0.32200100  0.31105200  0.64109500  1.0
  O  O114  1  0.32211800  0.81092600  0.14442200  1.0
  O  O115  1  0.32030000  0.80419000  0.64411400  1.0
  O  O116  1  0.82161500  0.31168600  0.14429400  1.0
  O  O117  1  0.82730700  0.30201400  0.64155500  1.0
  O  O118  1  0.82573100  0.81432400  0.14669100  1.0
  O  O119  1  0.82926400  0.80984800  0.64183800  1.0
  O  O120  1  0.17710700  0.19117200  0.35931300  1.0
  O  O121  1  0.18447600  0.19042800  0.85158900  1.0
  O  O122  1  0.17822500  0.69020000  0.35680900  1.0
  O  O123  1  0.17882500  0.68463000  0.85435600  1.0
  O  O124  1  0.68855200  0.18830700  0.35743000  1.0
  O  O125  1  0.67540500  0.18935100  0.85776500  1.0
  O  O126  1  0.67981300  0.69055600  0.35667100  1.0
  O  O127  1  0.67516500  0.68161400  0.85099100  1.0
  O  O128  1  0.46655900  0.03858700  0.25132400  1.0
  O  O129  1  0.46129000  0.04789100  0.75687900  1.0
  O  O130  1  0.46583400  0.53665400  0.25049200  1.0
  O  O131  1  0.44950200  0.54129200  0.74248600  1.0
  O  O132  1  0.96208400  0.05289800  0.26013100  1.0
  O  O133  1  0.95493100  0.04609300  0.74200700  1.0
  O  O134  1  0.96561400  0.53526500  0.25153300  1.0
  O  O135  1  0.96135200  0.53744400  0.74779600  1.0
  O  O136  1  0.21534800  0.46327900  0.25091700  1.0
  O  O137  1  0.20006400  0.44165600  0.74918000  1.0
  O  O138  1  0.21374300  0.96442700  0.25105900  1.0
  O  O139  1  0.19992600  0.95126100  0.73876700  1.0
  O  O140  1  0.71641400  0.46360200  0.25122800  1.0
  O  O141  1  0.70462300  0.44774100  0.73987000  1.0
  O  O142  1  0.71216300  0.95947800  0.24902200  1.0
  O  O143  1  0.71325100  0.96431000  0.74961900  1.0

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