BaGe2B

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631556 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaGe2B

MP-ID

mp-631556

Elements

Sites

Density

5.3641

g/cm³

Volume

90.83

Å³

Cell a

5.0457

Cell b

5.0457

Cell c

5.0457

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
21.57	4.1198	21.2	(1,1,1)
24.96	3.5678	22.3	(1,1,0)
35.59	2.5228	100.0	(2,1,1)
41.99	2.1515	11.5	(2,2,1)
43.96	2.0599	6.7	(2,2,2)
51.21	1.7839	17.3	(2,2,0)
56.19	1.6370	4.9	(3,2,2)
57.78	1.5956	9.0	(3,2,1)
63.91	1.4566	35.2	(3,3,2)
68.30	1.3733	3.7	(3,3,3)
75.35	1.2614	10.9	(4,2,2)
79.46	1.2062	3.7	(4,3,2)
80.82	1.1893	4.4	(4,3,3)
86.20	1.1283	15.7	(4,3,1)

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Energy Properties

Formation Energy/atom

0.73818

eV/atom

Energy/atom

-3.72293

eV/atom

Energy above Hull

1.1892

eV/atom

Uncorrected Energy

-3.7229

eV/atom

Volume/atom

22.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

43.591

GPa

G_VRH

0.933

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.489

Pugh Ratio K/G

46.721

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-9.822

Lame λ

42.969

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

4.5538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.358%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4895

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Ge · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-9.8220

Homogeneous Poisson ν

0.4890

Homogeneity

0.4890

Related Tasks

Related computation task IDs (5)

aaadnusd aaadwfiy aaadygfm aaaetiiv aaafcugi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631556

Reference Citation

The crystal structure and related material properties of BaGe2B were obtained from the Materials Project database (MP-ID: mp-631556, 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_BaGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04567216
_cell_length_b   5.04567216
_cell_length_c   5.04567216
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe2B
_chemical_formula_sum   'Ba1 Ge2 B1'
_cell_volume   90.83267187
_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  0.75000000  0.75000000  0.75000000  1.0
  Ge  Ge1  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge2  1  0.25000000  0.25000000  0.25000000  1.0
  B  B3  1  0.50000000  0.50000000  0.50000000  1.0

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