Ba2Y(CuO2)3

高熵材料 HEA

MP-ID: mp-1021507 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ba2Y(CuO2)3

MP-ID

mp-1021507

Elements

Sites

Density

5.9986

g/cm³

Volume

179.99

Å³

Cell a

3.8862

Cell b

3.9114

Cell c

11.8408

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
7.47	11.8408	2.9	(0,0,1)
14.96	5.9204	2.9	(0,0,2)
22.53	3.9470	8.7	(0,0,3)
22.73	3.9114	5.3	(0,1,0)
22.88	3.8862	5.2	(1,0,0)
23.96	3.7140	2.8	(0,1,1)
27.33	3.2635	2.0	(0,1,2)
27.45	3.2488	4.5	(1,0,2)
30.19	2.9602	3.1	(0,0,4)
32.22	2.7783	97.3	(0,1,3)
32.33	2.7692	96.8	(1,0,3)
32.48	2.7568	100.0	(1,1,0)
33.37	2.6850	2.3	(1,1,1)
35.93	2.4992	2.7	(1,1,2)
38.00	2.3682	6.3	(0,0,5)
38.13	2.3604	2.0	(0,1,4)
39.89	2.2601	20.0	(1,1,3)
44.93	2.0174	1.1	(1,1,4)
45.99	1.9735	19.6	(0,0,6)
46.43	1.9557	27.5	(0,2,0)
46.75	1.9431	27.0	(2,0,0)
50.83	1.7964	3.4	(1,1,5)
51.90	1.7619	1.7	(0,1,6)
51.97	1.7596	1.4	(1,0,6)

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Energy Properties

Formation Energy/atom

-2.12692

eV/atom

Energy/atom

-6.48796

eV/atom

Energy above Hull

0.1127

eV/atom

Uncorrected Energy

-6.1445

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

3.0469

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

3.7159

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0475

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadazlb aaadqduk aaadvfrt aaaeplsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021507

Reference Citation

The crystal structure and related material properties of Ba2Y(CuO2)3 were obtained from the Materials Project database (MP-ID: mp-1021507, 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(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88623400
_cell_length_b   3.91137700
_cell_length_c   11.84084000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Y(CuO2)3
_chemical_formula_sum   'Ba2 Y1 Cu3 O6'
_cell_volume   179.98699965
_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  0.50000000  0.50000000  0.82347200  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.16874200  1.0
  Y  Y2  1  0.50000000  0.50000000  0.51332600  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.64531000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.34555300  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00205600  1.0
  O  O6  1  0.00000000  0.50000000  0.00364600  1.0
  O  O7  1  0.50000000  0.00000000  0.62572500  1.0
  O  O8  1  0.50000000  0.00000000  0.38178500  1.0
  O  O9  1  0.00000000  0.50000000  0.60189100  1.0
  O  O10  1  0.00000000  0.00000000  0.84096200  1.0
  O  O11  1  0.00000000  0.00000000  0.16918300  1.0

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