BaBe2Te

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631532 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BaBe2Te

MP-ID

mp-631532

Elements

Sites

Density

4.9297

g/cm³

Volume

95.31

Å³

Cell a

5.1273

Cell b

5.1273

Cell c

5.1273

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 10)

2θ	d (Å)	I	hkl
24.55	3.6255	100.0	(1,1,0)
35.00	2.5636	97.6	(2,1,1)
43.22	2.0932	29.7	(2,2,2)
50.34	1.8128	17.1	(2,2,0)
56.78	1.6214	39.7	(3,2,1)
62.78	1.4801	35.1	(3,3,2)
73.94	1.2818	10.9	(4,2,2)
79.27	1.2085	18.8	(4,3,3)
84.51	1.1465	15.6	(4,3,1)
89.70	1.0931	11.5	(4,4,2)

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Energy Properties

Formation Energy/atom

0.41678

eV/atom

Energy/atom

-2.71849

eV/atom

Energy above Hull

1.4186

eV/atom

Uncorrected Energy

-2.6130

eV/atom

Volume/atom

23.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0086

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

K_VRH

28.903

GPa

G_VRH

-1.577

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.528

Pugh Ratio K/G

-18.328

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-10.667

Lame λ

29.954

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4294

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-10.6670

Homogeneous Poisson ν

0.5280

Homogeneity

0.5280

Related Tasks

Related computation task IDs (5)

aaaddakk aaadnuan aaadwkft aaaeomlt aaafslml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631532

Reference Citation

The crystal structure and related material properties of BaBe2Te were obtained from the Materials Project database (MP-ID: mp-631532, 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_BaBe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12725955
_cell_length_b   5.12725955
_cell_length_c   5.12725955
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Te
_chemical_formula_sum   'Ba1 Be2 Te1'
_cell_volume   95.31053588
_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
  Be  Be1  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be2  1  0.25000000  0.25000000  0.25000000  1.0
  Te  Te3  1  0.50000000  0.50000000  0.50000000  1.0

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