BeTcSe
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631462 · Space group: F-43m (#216)
Basic Information
Formula
BeTcSe
MP-ID
mp-631462
Elements
3
Sites
3
Density
7.2738
g/cm³
Volume
42.46
ų
Cell a
3.9158
Å
Cell b
3.9158
Å
Cell c
3.9158
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.91 | 3.1972 | 3.2 | (1,1,1) |
| 32.33 | 2.7689 | 100.0 | (1,1,0) |
| 46.38 | 1.9579 | 82.0 | (2,1,1) |
| 55.00 | 1.6697 | 1.3 | (2,2,1) |
| 57.66 | 1.5986 | 24.8 | (2,2,2) |
| 67.68 | 1.3844 | 12.9 | (2,2,0) |
| 77.01 | 1.2383 | 31.2 | (3,2,1) |
| 86.00 | 1.1304 | 27.4 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.41685
eV/atom
Energy/atom
-5.44847
eV/atom
Energy above Hull
1.1031
eV/atom
Uncorrected Energy
-5.2911
eV/atom
Volume/atom
14.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
122.422
GPa
GVRH
93.926
GPa
Young's Modulus E
224.391
GPa
Poisson Ratio ν
0.195
Pugh Ratio K/G
1.303
Vickers Hardness Est.
17.916
GPa
Ductility
Ductile
Anisotropy
-5.285
Lame λ
59.805
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.460%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4071
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.150
Family
Be-rich Multi-Component
Matrix Element
Be · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-5.2850
Homogeneous Poisson ν
0.1950
Debye Temperature
1,338.3
K
Sound Velocity
3,964.8
m/s
Homogeneity
0.1950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631462
Reference Citation
The crystal structure and related material properties of BeTcSe were obtained from the Materials Project database (MP-ID: mp-631462, 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_BeTcSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91576361
_cell_length_b 3.91576361
_cell_length_c 3.91576361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTcSe
_chemical_formula_sum 'Be1 Tc1 Se1'
_cell_volume 42.45554296
_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
Be Be0 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
