Ba14LiY7(Cu10O21)2

High-Entropy Materials HEA

MP-ID: mp-774711 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba14LiY7(Cu10O21)2

MP-ID

mp-774711

Elements

Sites

Density

5.8649

g/cm³

Volume

1,272.62

Å³

Cell a

12.2487

Cell b

8.6534

Cell c

12.7322

α Angle

74.25

β Angle

84.50

γ Angle

98.22

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	12.1312	36.6	(0,0,1)
14.60	6.0656	10.0	(0,0,2)
21.98	4.0437	17.1	(0,0,3)
22.95	3.8746	12.8	(3,-1,0)
22.99	3.8678	12.8	(1,2,1)
27.31	3.2654	15.5	(3,-1,2)
27.31	3.2652	15.5	(3,-1,-2)
27.35	3.2615	15.5	(1,2,-1)
27.35	3.2609	15.5	(1,2,3)
31.99	2.7978	81.4	(3,-1,3)
31.99	2.7975	81.4	(3,-1,-3)
32.02	2.7953	81.2	(1,2,-2)
32.02	2.7948	81.1	(1,2,4)
32.71	2.7380	100.0	(2,-3,-1)
32.72	2.7367	99.9	(4,1,1)
35.99	2.4957	1.5	(2,-3,1)
35.99	2.4954	1.5	(2,-3,-3)
36.00	2.4946	1.5	(4,1,-1)
36.00	2.4945	1.5	(4,1,3)
37.05	2.4263	34.3	(0,0,5)
37.66	2.3883	13.6	(3,-1,4)
37.67	2.3881	13.6	(3,-1,-4)
37.69	2.3868	13.6	(1,2,-3)
37.69	2.3864	13.6	(1,2,5)

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Energy Properties

Formation Energy/atom

-2.25238

eV/atom

Energy/atom

-6.58734

eV/atom

Energy above Hull

0.0133

eV/atom

Uncorrected Energy

-6.2438

eV/atom

Volume/atom

15.15

Å³

c/a Ratio

1.0395

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0421

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2467

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3651

J/mol·K

Ω Parameter

3.7297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.925%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0579

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.870

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7746

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabscap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774711

Reference Citation

The crystal structure and related material properties of Ba14LiY7(Cu10O21)2 were obtained from the Materials Project database (MP-ID: mp-774711, 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_Ba14LiY7(Cu10O21)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.24872826
_cell_length_b   8.65340334
_cell_length_c   12.73221426
_cell_angle_alpha   74.25078323
_cell_angle_beta   84.50167985
_cell_angle_gamma   98.22050648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba14LiY7(Cu10O21)2
_chemical_formula_sum   'Ba14 Li1 Y7 Cu20 O42'
_cell_volume   1272.61633060
_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  0.18608738  0.05816309  0.19745895  1.0
  Ba  Ba1  1  0.04307580  0.62797250  0.19757006  1.0
  Ba  Ba2  1  0.32816772  0.48653668  0.19558131  1.0
  Ba  Ba3  1  0.52845322  0.08401337  0.80447026  1.0
  Ba  Ba4  1  0.61605300  0.34571151  0.19549999  1.0
  Ba  Ba5  1  0.24151828  0.22669864  0.80463393  1.0
  Ba  Ba6  1  0.90033364  0.20241286  0.19750338  1.0
  Ba  Ba7  1  0.75727191  0.77287956  0.19738734  1.0
  Ba  Ba8  1  0.38502813  0.65473791  0.80491031  1.0
  Ba  Ba9  1  0.09954896  0.79907523  0.80349278  1.0
  Ba  Ba10  1  0.95666416  0.36875435  0.80349724  1.0
  Ba  Ba11  1  0.47250844  0.91662061  0.19483332  1.0
  Ba  Ba12  1  0.67076087  0.51240048  0.80336496  1.0
  Ba  Ba13  1  0.81405533  0.94239210  0.80355750  1.0
  Li  Li14  1  0.95141545  0.85439334  0.33987557  1.0
  Y  Y15  1  0.57148875  0.21556530  0.50051372  1.0
  Y  Y16  1  0.28553268  0.35541202  0.50051432  1.0
  Y  Y17  1  0.99882415  0.50619644  0.49764122  1.0
  Y  Y18  1  0.85894096  0.06726955  0.49762319  1.0
  Y  Y19  1  0.42843630  0.78533268  0.50086844  1.0
  Y  Y20  1  0.13927464  0.92669537  0.49754655  1.0
  Y  Y21  1  0.71862233  0.64680177  0.49748743  1.0
  Cu  Cu22  1  0.99941098  0.99816085  0.00430190  1.0
  Cu  Cu23  1  0.71401716  0.14276264  0.00026129  1.0
  Cu  Cu24  1  0.14297637  0.42902714  -0.00063352  1.0
  Cu  Cu25  1  0.42832585  0.28512175  0.00027178  1.0
  Cu  Cu26  1  0.33775753  0.01411050  0.63291133  1.0
  Cu  Cu27  1  0.37684306  0.12769717  0.36689529  1.0
  Cu  Cu28  1  0.05241215  0.15910941  0.63183193  1.0
  Cu  Cu29  1  0.08995623  0.26888479  0.37113689  1.0
  Cu  Cu30  1  0.80404673  0.41300066  0.37132316  1.0
  Cu  Cu31  1  0.23269217  0.69854082  0.37044949  1.0
  Cu  Cu32  1  0.76699400  0.29928190  0.63223745  1.0
  Cu  Cu33  1  0.48144169  0.44335099  0.63276077  1.0
  Cu  Cu34  1  0.28603486  0.85734042  -0.00054401  1.0
  Cu  Cu35  1  0.85736445  0.57163978  -0.00108858  1.0
  Cu  Cu36  1  0.57143819  0.71465031  0.00045818  1.0
  Cu  Cu37  1  0.51838462  0.55779191  0.36686018  1.0
  Cu  Cu38  1  0.19519889  0.58562830  0.63377077  1.0
  Cu  Cu39  1  0.90874282  0.72632852  0.63833497  1.0
  Cu  Cu40  1  0.62375322  0.87157018  0.63371705  1.0
  Cu  Cu41  1  0.66144410  0.98408336  0.37054156  1.0
  O  O42  1  0.01824287  0.05358642  0.38220367  1.0
  O  O43  1  0.23388307  0.19321533  0.37951729  1.0
  O  O44  1  0.12143344  0.36458809  0.14847810  1.0
  O  O45  1  0.02074782  0.06202591  0.85525054  1.0
  O  O46  1  0.69329032  0.07920761  0.14826107  1.0
  O  O47  1  0.51788947  0.05056869  0.38179601  1.0
  O  O48  1  0.19711944  0.09153330  0.61981198  1.0
  O  O49  1  0.40729880  0.22215220  0.14868218  1.0
  O  O50  1  0.69673027  0.09094855  0.61888771  1.0
  O  O51  1  0.44563704  0.33688377  0.38060686  1.0
  O  O52  1  0.73216860  0.19841385  0.37887002  1.0
  O  O53  1  0.15960099  0.47674830  0.37885701  1.0
  O  O54  1  0.41145388  0.23435295  0.62004872  1.0
  O  O55  1  0.12624595  0.37808577  0.61889562  1.0
  O  O56  1  0.94584993  0.33779931  0.37841514  1.0
  O  O57  1  0.37296765  0.62218329  0.38180823  1.0
  O  O58  1  0.16430488  0.49249106  0.85033404  1.0
  O  O59  1  0.09218886  0.76260378  0.38210407  1.0
  O  O60  1  0.65765001  0.48142116  0.37959801  1.0
  O  O61  1  0.55021622  0.65013056  0.14933761  1.0
  O  O62  1  0.33991404  0.51970788  0.62054451  1.0
  O  O63  1  0.83632566  0.50868023  0.14722766  1.0
  O  O64  1  0.62566371  0.37732647  0.61979825  1.0
  O  O65  1  0.05329201  0.66294321  0.62119616  1.0
  O  O66  1  0.91165639  0.23453925  0.61930846  1.0
  O  O67  1  0.73547068  0.20672255  0.85121050  1.0
  O  O68  1  0.26436380  0.79377050  0.14795412  1.0
  O  O69  1  0.44966035  0.34940655  0.85163393  1.0
  O  O70  1  0.84029673  0.52055290  0.62111040  1.0
  O  O71  1  0.87242624  0.61847446  0.38227571  1.0
  O  O72  1  0.30389236  0.91001414  0.37741484  1.0
  O  O73  1  0.26914273  0.80629670  0.61808074  1.0
  O  O74  1  0.58812323  0.76590762  0.37743229  1.0
  O  O75  1  0.55436887  0.66422245  0.61811818  1.0
  O  O76  1  0.87852460  0.63537067  0.85090050  1.0
  O  O77  1  0.79880809  0.90984031  0.38218009  1.0
  O  O78  1  0.97783615  0.93359624  0.15493824  1.0
  O  O79  1  0.59257618  0.77795383  0.85134552  1.0
  O  O80  1  0.30705857  0.92102794  0.85109020  1.0
  O  O81  1  0.48295241  0.94840496  0.62049266  1.0
  O  O82  1  0.76904071  0.80472051  0.62124127  1.0
  O  O83  1  0.98238975  0.94746400  0.62111322  1.0

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