Ba2Y(Cu2O3)2

高熵材料 HEA

MP-ID: mp-643471 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba2Y(Cu2O3)2

MP-ID

mp-643471

Elements

Sites

Density

5.8239

g/cm³

Volume

203.50

Å³

Cell a

13.6791

Cell b

13.6791

Cell c

3.9643

α Angle

90.00

β Angle

90.00

γ Angle

164.08

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
13.07	6.7736	5.2	(2,-2,0)
19.66	4.5157	11.6	(3,-3,0)
23.38	3.8047	11.4	(1,-1,1)
23.71	3.7528	1.3	(1,0,0)
25.49	3.4942	8.5	(2,-1,0)
26.04	3.4214	25.6	(2,-2,1)
29.99	2.9792	45.4	(3,-3,1)
32.86	2.7253	100.0	(1,0,1)
33.06	2.7095	5.6	(5,-5,0)
33.08	2.7077	99.4	(4,-3,0)
34.21	2.6213	24.5	(2,-1,1)
34.84	2.5750	41.6	(4,-4,1)
36.76	2.4446	2.9	(3,-2,1)
38.18	2.3571	3.0	(5,-4,0)
39.93	2.2579	3.3	(6,-6,0)
40.32	2.2369	4.8	(5,-5,1)
40.34	2.2359	11.1	(4,-3,1)
45.78	1.9822	31.6	(0,0,2)
46.27	1.9620	4.9	(6,-6,1)
46.95	1.9353	21.5	(7,-7,0)
48.02	1.8946	27.2	(1,1,0)
49.78	1.8316	12.5	(6,-5,1)
49.94	1.8262	5.6	(7,-6,0)
50.27	1.8150	1.9	(3,-3,2)

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Energy Properties

Formation Energy/atom

-1.82397

eV/atom

Energy/atom

-6.16486

eV/atom

Energy above Hull

0.2523

eV/atom

Uncorrected Energy

-5.8478

eV/atom

Volume/atom

15.65

Å³

c/a Ratio

0.2898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0207

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

3.5365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.472%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0169

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadctni aaadnlxb aaadtahk aaaetxqx aaafchye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643471

Reference Citation

The crystal structure and related material properties of Ba2Y(Cu2O3)2 were obtained from the Materials Project database (MP-ID: mp-643471, 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

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Raw CIF Data

# generated using pymatgen
data_Ba2Y(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.67907177
_cell_length_b   13.67907177
_cell_length_c   3.96429300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   164.07711151
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Y(Cu2O3)2
_chemical_formula_sum   'Ba2 Y1 Cu4 O6'
_cell_volume   203.50426094
_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  0.64271000  0.35729000  0.50000000  1.0
  Ba  Ba1  1  0.35729000  0.64271000  0.50000000  1.0
  Y  Y2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.21092700  0.78907300  0.00000000  1.0
  Cu  Cu4  1  0.78907300  0.21092700  0.00000000  1.0
  Cu  Cu5  1  0.06042200  0.93957800  0.00000000  1.0
  Cu  Cu6  1  0.93957800  0.06042200  0.00000000  1.0
  O  O7  1  0.13904600  0.86095400  0.00000000  1.0
  O  O8  1  0.86095400  0.13904600  0.00000000  1.0
  O  O9  1  0.05220900  0.94779100  0.50000000  1.0
  O  O10  1  0.94779100  0.05220900  0.50000000  1.0
  O  O11  1  0.71714900  0.28285100  0.00000000  1.0
  O  O12  1  0.28285100  0.71714900  0.00000000  1.0

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