Sr2AlCu2AgO7

高熵材料 HEA

MP-ID: mp-1046370 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr2AlCu2AgO7

MP-ID

mp-1046370

Elements

Sites

Density

5.5300

g/cm³

Volume

329.81

Å³

Cell a

5.2486

Cell b

5.2503

Cell c

12.5112

α Angle

101.87

β Angle

101.88

γ Angle

90.09

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
7.39	11.9687	2.3	(0,0,1)
14.80	5.9843	1.5	(0,0,2)
22.28	3.9896	2.7	(0,0,3)
23.96	3.7147	3.2	(1,-1,0)
23.99	3.7090	3.2	(1,1,-1)
28.24	3.1603	26.8	(1,1,1)
28.27	3.1564	29.3	(1,-1,-2)
28.28	3.1559	29.4	(1,-1,2)
28.38	3.1450	32.0	(1,1,-3)
32.88	2.7238	54.1	(1,1,2)
32.94	2.7189	51.4	(1,-1,-3)
32.95	2.7184	51.3	(1,-1,3)
33.07	2.7091	48.2	(1,1,-4)
34.16	2.6251	99.9	(0,2,-1)
34.17	2.6243	100.0	(2,0,-1)
34.96	2.5663	5.6	(0,2,0)
34.98	2.5654	5.2	(2,0,0)
35.02	2.5620	4.3	(0,2,-2)
35.03	2.5614	4.0	(2,0,-2)
37.57	2.3937	81.8	(0,0,5)
38.56	2.3350	5.0	(1,1,3)
38.64	2.3304	5.2	(1,-1,-4)
38.64	2.3300	5.2	(1,-1,4)
38.77	2.3227	5.2	(1,1,-5)

Get direct link

Energy Properties

Formation Energy/atom

-1.95742

eV/atom

Energy/atom

-6.01953

eV/atom

Energy above Hull

0.1182

eV/atom

Uncorrected Energy

-5.6496

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

2.3837

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0722

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

25.9589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9913

smaller = more stable mixing

VEC

5.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnya aaacxmbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046370

Reference Citation

The crystal structure and related material properties of Sr2AlCu2AgO7 were obtained from the Materials Project database (MP-ID: mp-1046370, 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_Sr2AlCu2AgO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24859500
_cell_length_b   5.25025002
_cell_length_c   12.51115128
_cell_angle_alpha   101.87137201
_cell_angle_beta   101.88159937
_cell_angle_gamma   90.08675808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCu2AgO7
_chemical_formula_sum   'Sr4 Al2 Cu4 Ag2 O14'
_cell_volume   329.81381386
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.64998300  0.68128100  0.29976200  1.0
  Sr  Sr1  1  0.35053300  0.37914500  0.70098000  1.0
  Sr  Sr2  1  0.15194600  0.18026000  0.29971100  1.0
  Sr  Sr3  1  0.84662700  0.87782900  0.70118900  1.0
  Al  Al4  1  0.99195300  0.99983600  0.00126400  1.0
  Al  Al5  1  0.50742500  0.51512800  0.00072500  1.0
  Cu  Cu6  1  0.56166200  0.08385100  0.12039400  1.0
  Cu  Cu7  1  0.43380000  0.95521900  0.88034800  1.0
  Cu  Cu8  1  0.06715300  0.58017100  0.12156200  1.0
  Cu  Cu9  1  0.93731700  0.45032000  0.87945900  1.0
  Ag  Ag10  1  0.23751200  0.77712100  0.49993700  1.0
  Ag  Ag11  1  0.76122200  0.27709800  0.50055100  1.0
  O  O12  1  0.75973200  0.78880500  0.50030000  1.0
  O  O13  1  0.24163800  0.29182800  0.50029100  1.0
  O  O14  1  0.73934300  0.75662500  0.09869900  1.0
  O  O15  1  0.26513500  0.64328100  0.89970400  1.0
  O  O16  1  0.87225200  0.25276000  0.10043100  1.0
  O  O17  1  0.12199600  0.13829000  0.89914700  1.0
  O  O18  1  0.38584400  0.40313400  0.10969300  1.0
  O  O19  1  0.61633600  0.28228600  0.89037200  1.0
  O  O20  1  0.23530000  0.90007000  0.10991000  1.0
  O  O21  1  0.76165100  0.77955400  0.88970900  1.0
  O  O22  1  0.15743000  0.69223200  0.32385200  1.0
  O  O23  1  0.84178800  0.36480100  0.67648200  1.0
  O  O24  1  0.66864600  0.19224600  0.32486700  1.0
  O  O25  1  0.33046000  0.86590600  0.67573500  1.0

Get direct link