Ba2CuO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8790 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ba2CuO3

MP-ID

mp-8790

Elements

Sites

Density

6.1849

g/cm³

Volume

103.69

Å³

Cell a

3.8334

Cell b

4.1279

Cell c

7.1322

α Angle

106.82

β Angle

105.59

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
22.58	3.9373	7.4	(0,1,0)
22.58	3.9371	7.4	(0,1,-1)
24.19	3.6792	4.3	(1,0,0)
27.22	3.2763	18.2	(0,0,2)
29.78	3.0004	33.5	(0,1,1)
29.78	3.0002	33.5	(0,1,-2)
31.04	2.8813	38.6	(1,0,1)
31.04	2.8813	38.6	(1,0,-2)
31.86	2.8090	100.0	(1,1,-1)
40.78	2.2128	1.6	(0,1,2)
40.78	2.2126	1.6	(0,1,-3)
41.34	2.1842	16.8	(0,0,3)
41.75	2.1637	2.8	(1,0,2)
41.75	2.1637	2.8	(1,0,-3)
42.38	2.1326	15.1	(1,1,1)
42.39	2.1324	7.6	(1,-1,2)
42.39	2.1324	7.6	(1,1,-3)
43.87	2.0639	23.9	(0,2,-1)
47.43	1.9167	18.8	(2,0,-1)
52.39	1.7464	2.9	(0,2,1)
52.40	1.7462	2.9	(0,2,-3)
53.11	1.7243	6.3	(1,1,2)
53.11	1.7243	6.3	(1,-1,-3)
53.12	1.7242	6.3	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.28624

eV/atom

Energy/atom

-6.08308

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7558

eV/atom

Volume/atom

17.28

Å³

c/a Ratio

1.8605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2550

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002460

μB/Å³

Elastic Properties

K_VRH

77.113

GPa

G_VRH

39.302

GPa

Young's Modulus E

100.784

GPa

Poisson Ratio ν

0.282

Pugh Ratio K/G

1.962

Vickers Hardness Est.

4.786

GPa

Ductility

Brittle

Anisotropy

0.149

Lame λ

50.912

GPa

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.385%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1567

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1490

Homogeneous Poisson ν

0.2820

Debye Temperature

590.2

Sound Velocity

2,809.4

m/s

Homogeneity

0.2820

Related Tasks

Related computation task IDs (5)

aaadmkuh aaaemchn aaaeurjd aaaeytzx aaafwxow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8790

Reference Citation

The crystal structure and related material properties of Ba2CuO3 were obtained from the Materials Project database (MP-ID: mp-8790, 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_Ba2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83339984
_cell_length_b   4.12784569
_cell_length_c   7.13220658
_cell_angle_alpha   106.81605162
_cell_angle_beta   105.58921337
_cell_angle_gamma   89.99999817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuO3
_chemical_formula_sum   'Ba2 Cu1 O3'
_cell_volume   103.68707388
_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  0.64539824  0.14542818  0.29079648  1.0
  Ba  Ba1  1  0.35460176  0.85457182  0.70920352  1.0
  Cu  Cu2  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O3  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O4  1  0.85332981  0.35319440  0.70665962  1.0
  O  O5  1  0.14667019  0.64680560  0.29334038  1.0

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