BaGeO3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1016823 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BaGeO3

MP-ID

mp-1016823

Elements

Sites

Density

6.7926

g/cm³

Volume

63.06

Å³

Cell a

3.9804

Cell b

3.9804

Cell c

3.9804

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
22.34	3.9804	4.8	(1,0,0)
31.79	2.8146	100.0	(1,1,0)
39.20	2.2981	11.3	(1,1,1)
45.58	1.9902	32.2	(2,0,0)
51.33	1.7801	2.5	(2,1,0)
56.64	1.6250	39.2	(2,1,1)
66.43	1.4073	19.5	(2,2,0)
71.05	1.3268	1.4	(3,0,0)
75.54	1.2587	17.2	(3,1,0)
79.94	1.2001	3.4	(3,1,1)
84.28	1.1490	6.6	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.46364

eV/atom

Energy/atom

-6.74081

eV/atom

Energy above Hull

0.2324

eV/atom

Uncorrected Energy

-6.3286

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

137.118

GPa

G_VRH

103.370

GPa

Young's Modulus E

247.832

GPa

Poisson Ratio ν

0.199

Pugh Ratio K/G

1.326

Vickers Hardness Est.

18.672

GPa

Ductility

Ductile

Anisotropy

0.646

Lame λ

68.205

GPa

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0372

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Elasticity Features

ELA

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6460

Homogeneous Poisson ν

0.1990

Debye Temperature

840.1

Sound Velocity

4,306.1

m/s

Homogeneity

0.1990

Related Tasks

Related computation task IDs (5)

aaadcptq aaadobxe aaadwcjp aaaetedn aaafcziv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016823

Reference Citation

The crystal structure and related material properties of BaGeO3 were obtained from the Materials Project database (MP-ID: mp-1016823, 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_BaGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98038900
_cell_length_b   3.98038900
_cell_length_c   3.98038900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeO3
_chemical_formula_sum   'Ba1 Ge1 O3'
_cell_volume   63.06327955
_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  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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