Ba14Y7(Cu10O21)2

High-Entropy Materials HEA

MP-ID: mp-774710 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba14Y7(Cu10O21)2

MP-ID

mp-774710

Elements

Sites

Density

5.8499

g/cm³

Volume

1,273.91

Å³

Cell a

8.6713

Cell b

12.2444

Cell c

12.7279

α Angle

95.47

β Angle

105.80

γ Angle

98.27

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
7.29	12.1244	36.0	(0,0,1)
14.61	6.0622	11.8	(0,0,2)
21.99	4.0415	15.6	(0,0,3)
22.95	3.8756	12.9	(1,-3,0)
22.96	3.8729	12.9	(2,1,-1)
27.31	3.2654	15.2	(1,-3,-2)
27.31	3.2653	15.2	(1,-3,2)
27.33	3.2638	15.2	(2,1,1)
27.33	3.2637	15.1	(2,1,-3)
31.99	2.7974	81.1	(1,-3,-3)
32.00	2.7972	81.2	(1,-3,3)
32.01	2.7963	81.2	(2,1,2)
32.01	2.7962	81.2	(2,1,-4)
32.64	2.7435	100.0	(3,-2,-1)
32.74	2.7356	99.0	(1,4,-1)
35.93	2.4994	1.7	(3,-2,-3)
35.93	2.4994	1.7	(3,-2,1)
36.02	2.4935	1.7	(1,4,1)
36.02	2.4934	1.7	(1,4,-3)
37.07	2.4249	32.7	(0,0,5)
37.67	2.3877	14.0	(1,-3,-4)
37.68	2.3875	14.0	(1,-3,4)
37.68	2.3870	14.0	(2,1,3)
37.69	2.3869	14.0	(2,1,-5)

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Energy Properties

Formation Energy/atom

-2.24578

eV/atom

Energy/atom

-6.60997

eV/atom

Energy above Hull

0.0195

eV/atom

Uncorrected Energy

-6.2623

eV/atom

Volume/atom

15.35

Å³

c/a Ratio

1.4678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1526

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.506

Element Family

Metalloid-Nonmetal

Solute Fraction

0.494

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1964

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9466

J/mol·K

Ω Parameter

3.7563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0521

smaller = more stable mixing

VEC

5.265

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8630

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxxox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774710

Reference Citation

The crystal structure and related material properties of Ba14Y7(Cu10O21)2 were obtained from the Materials Project database (MP-ID: mp-774710, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba14Y7(Cu10O21)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67125700
_cell_length_b   12.24440909
_cell_length_c   12.72789204
_cell_angle_alpha   95.47204517
_cell_angle_beta   105.79543591
_cell_angle_gamma   98.27346066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba14Y7(Cu10O21)2
_chemical_formula_sum   'Ba14 Y7 Cu20 O42'
_cell_volume   1273.90779325
_cell_formula_units_Z   1
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  0.05231700  0.17836000  0.79913000  1.0
  Ba  Ba1  1  0.63495400  0.03978400  0.79922700  1.0
  Ba  Ba2  1  0.48626300  0.32737400  0.80542900  1.0
  Ba  Ba3  1  0.08418900  0.52797400  0.19582100  1.0
  Ba  Ba4  1  0.34628100  0.61678200  0.80540800  1.0
  Ba  Ba5  1  0.22677000  0.24242400  0.19573400  1.0
  Ba  Ba6  1  0.19277700  0.90281900  0.79911600  1.0
  Ba  Ba7  1  0.77596100  0.76417000  0.79920000  1.0
  Ba  Ba8  1  0.65499200  0.38490400  0.19514200  1.0
  Ba  Ba9  1  0.79858700  0.09958700  0.19701700  1.0
  Ba  Ba10  1  0.37021200  0.95684900  0.19725100  1.0
  Ba  Ba11  1  0.91692900  0.47210000  0.80558700  1.0
  Ba  Ba12  1  0.51239900  0.67102600  0.19677200  1.0
  Ba  Ba13  1  0.94203100  0.81378400  0.19719200  1.0
  Y  Y14  1  0.21509500  0.57124600  0.49918400  1.0
  Y  Y15  1  0.35571200  0.28559600  0.49917000  1.0
  Y  Y16  1  0.50992200  0.99812900  0.50404400  1.0
  Y  Y17  1  0.06502800  0.86046700  0.50396500  1.0
  Y  Y18  1  0.78508700  0.42824100  0.49864800  1.0
  Y  Y19  1  0.92637100  0.13623900  0.50443500  1.0
  Y  Y20  1  0.64890900  0.72213300  0.50445000  1.0
  Cu  Cu21  1  0.00233600  0.00076800  0.00540600  1.0
  Cu  Cu22  1  0.14277600  0.71427200  0.00008000  1.0
  Cu  Cu23  1  0.42919100  0.14279700  0.99999800  1.0
  Cu  Cu24  1  0.28495400  0.42799800  0.99941800  1.0
  Cu  Cu25  1  0.01298100  0.33682300  0.36483900  1.0
  Cu  Cu26  1  0.12995300  0.37670600  0.63655700  1.0
  Cu  Cu27  1  0.15715800  0.05164600  0.36453200  1.0
  Cu  Cu28  1  0.27352300  0.09134000  0.63152900  1.0
  Cu  Cu29  1  0.41090500  0.80322500  0.63164500  1.0
  Cu  Cu30  1  0.69988200  0.23592300  0.63286100  1.0
  Cu  Cu31  1  0.29853200  0.76696900  0.36526200  1.0
  Cu  Cu32  1  0.44289500  0.48183300  0.36520600  1.0
  Cu  Cu33  1  0.85728000  0.28580400  0.99995800  1.0
  Cu  Cu34  1  0.57056500  0.85706900  0.99966500  1.0
  Cu  Cu35  1  0.71440900  0.57185800  0.99928700  1.0
  Cu  Cu36  1  0.55879900  0.51948800  0.63726000  1.0
  Cu  Cu37  1  0.58484200  0.19471800  0.36424700  1.0
  Cu  Cu38  1  0.72608700  0.90860100  0.36074500  1.0
  Cu  Cu39  1  0.87027000  0.62367600  0.36446900  1.0
  Cu  Cu40  1  0.98512500  0.65927300  0.63202800  1.0
  O  O41  1  0.06310800  0.02101900  0.61708900  1.0
  O  O42  1  0.19546400  0.23331000  0.62110000  1.0
  O  O43  1  0.36550400  0.12174700  0.85158300  1.0
  O  O44  1  0.06652300  0.02223100  0.15478100  1.0
  O  O45  1  0.07936100  0.69296600  0.85163800  1.0
  O  O46  1  0.05086800  0.51673400  0.61950500  1.0
  O  O47  1  0.09252600  0.19686700  0.38086600  1.0
  O  O48  1  0.22101400  0.40670900  0.85048300  1.0
  O  O49  1  0.09136800  0.69685400  0.38142200  1.0
  O  O50  1  0.33657300  0.44548700  0.61939500  1.0
  O  O51  1  0.19476900  0.72993200  0.62047200  1.0
  O  O52  1  0.48011600  0.16172500  0.62112500  1.0
  O  O53  1  0.23438200  0.41145200  0.37996800  1.0
  O  O54  1  0.37894300  0.12660100  0.38184800  1.0
  O  O55  1  0.33786400  0.94575400  0.62182700  1.0
  O  O56  1  0.62280700  0.37462400  0.61879900  1.0
  O  O57  1  0.49262200  0.16435400  0.14961300  1.0
  O  O58  1  0.76045200  0.09743100  0.61720200  1.0
  O  O59  1  0.47951500  0.65817500  0.62055800  1.0
  O  O60  1  0.65041200  0.55045500  0.85048800  1.0
  O  O61  1  0.51965800  0.34013700  0.37907400  1.0
  O  O62  1  0.50675700  0.83585200  0.85125600  1.0
  O  O63  1  0.37616600  0.62629500  0.37996400  1.0
  O  O64  1  0.66258500  0.05347800  0.37804300  1.0
  O  O65  1  0.23519800  0.91172100  0.38182800  1.0
  O  O66  1  0.20648200  0.73568000  0.14926700  1.0
  O  O67  1  0.79355400  0.26469700  0.85124600  1.0
  O  O68  1  0.34932800  0.44969600  0.14866200  1.0
  O  O69  1  0.51964600  0.83999100  0.37817500  1.0
  O  O70  1  0.60856500  0.86954000  0.61702500  1.0
  O  O71  1  0.90877900  0.30374900  0.62012500  1.0
  O  O72  1  0.80504200  0.26869200  0.38031000  1.0
  O  O73  1  0.76637800  0.58787900  0.62108800  1.0
  O  O74  1  0.66372200  0.55439000  0.38052700  1.0
  O  O75  1  0.63548800  0.87843200  0.14911800  1.0
  O  O76  1  0.91130300  0.79330900  0.61699900  1.0
  O  O77  1  0.93921400  0.97984300  0.85846300  1.0
  O  O78  1  0.77833800  0.59260300  0.14846000  1.0
  O  O79  1  0.92133900  0.30704700  0.14963500  1.0
  O  O80  1  0.94847800  0.48263700  0.37977400  1.0
  O  O81  1  0.80436500  0.76858400  0.37804700  1.0
  O  O82  1  0.94736300  0.98227600  0.37834200  1.0

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