Ba4Y(CuO3)3

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-643409 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Ba4Y(CuO3)3

MP-ID

mp-643409

Elements

Sites

Density

6.0957

g/cm³

Volume

530.03

Å³

Cell a

8.0928

Cell b

8.0929

Cell c

8.0928

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
21.97	4.0465	5.7	(0,2,0)
21.97	4.0464	5.7	(2,0,0)
21.97	4.0464	5.7	(0,0,2)
31.26	2.8613	100.0	(2,2,0)
31.26	2.8613	100.0	(0,2,2)
31.26	2.8612	100.0	(2,0,2)
38.54	2.3362	25.4	(2,2,2)
44.80	2.0232	27.6	(0,4,0)
44.80	2.0232	27.6	(4,0,0)
44.80	2.0232	27.6	(0,0,4)
50.43	1.8096	1.6	(2,4,0)
50.43	1.8096	1.6	(0,4,2)
50.43	1.8096	1.6	(4,2,0)
50.43	1.8096	1.6	(0,2,4)
50.43	1.8096	1.6	(4,0,2)
50.43	1.8096	1.6	(2,0,4)
55.64	1.6520	38.0	(2,4,2)
55.64	1.6519	38.0	(4,2,2)
55.64	1.6519	38.0	(2,2,4)
65.21	1.4306	16.6	(4,4,0)
65.21	1.4306	16.6	(0,4,4)
65.21	1.4306	16.6	(4,0,4)
69.72	1.3488	1.5	(4,4,2)
69.72	1.3488	1.5	(2,4,4)

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Energy Properties

Formation Energy/atom

-2.37951

eV/atom

Energy/atom

-6.55682

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7531

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

1.0000

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

K_VRH

103.322

GPa

G_VRH

50.961

GPa

Young's Modulus E

131.297

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.027

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.281

Lame λ

69.348

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1499

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5604

J/mol·K

Ω Parameter

6.3818

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1107

smaller = more stable mixing

VEC

4.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.913

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8295

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadqdxp aaadvffl aaaeplqz aaafaydw aaagjenu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643409

Reference Citation

The crystal structure and related material properties of Ba4Y(CuO3)3 were obtained from the Materials Project database (MP-ID: mp-643409, 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_Ba4Y(CuO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09279769
_cell_length_b   8.09293171
_cell_length_c   8.09277150
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Y(CuO3)3
_chemical_formula_sum   'Ba8 Y2 Cu6 O18'
_cell_volume   530.03169159
_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
  Ba  Ba0  1  0.75002012  0.24999791  0.25001924  1.0
  Ba  Ba1  1  0.24997988  0.24999791  0.74998076  1.0
  Ba  Ba2  1  0.24997988  0.75000209  0.25001924  1.0
  Ba  Ba3  1  0.75002012  0.75000209  0.74998076  1.0
  Ba  Ba4  1  0.24997988  0.75000209  0.74998076  1.0
  Ba  Ba5  1  0.75002012  0.75000209  0.25001924  1.0
  Ba  Ba6  1  0.75002012  0.24999791  0.74998076  1.0
  Ba  Ba7  1  0.24997988  0.24999791  0.25001924  1.0
  Y  Y8  1  0.00000000  0.00000000  -0.00000000  1.0
  Y  Y9  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu12  1  0.50000000  0.00000000  -0.00000000  1.0
  Cu  Cu13  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu14  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu15  1  0.00000000  0.50000000  0.50000000  1.0
  O  O16  1  0.00000000  0.27381533  -0.00000000  1.0
  O  O17  1  0.00000000  0.72618467  -0.00000000  1.0
  O  O18  1  0.00000000  0.00000000  0.27382031  1.0
  O  O19  1  0.00000000  0.00000000  0.72617969  1.0
  O  O20  1  0.27381303  0.00000000  -0.00000000  1.0
  O  O21  1  0.72618697  0.00000000  -0.00000000  1.0
  O  O22  1  0.50000000  0.22619006  0.50000000  1.0
  O  O23  1  0.50000000  0.77380994  0.50000000  1.0
  O  O24  1  0.50000000  0.50000000  0.22618517  1.0
  O  O25  1  0.50000000  0.50000000  0.77381483  1.0
  O  O26  1  0.22617947  0.50000000  0.50000000  1.0
  O  O27  1  0.77382053  0.50000000  0.50000000  1.0
  O  O28  1  0.50000000  0.25000210  -0.00000000  1.0
  O  O29  1  0.50000000  0.74999790  -0.00000000  1.0
  O  O30  1  0.00000000  0.50000000  0.25000608  1.0
  O  O31  1  0.00000000  0.50000000  0.74999392  1.0
  O  O32  1  0.24998568  0.00000000  0.50000000  1.0
  O  O33  1  0.75001432  0.00000000  0.50000000  1.0

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