TcNiW
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631523 · Space group: F-43m (#216)
Basic Information
Formula
TcNiW
MP-ID
mp-631523
Elements
3
Sites
3
Density
11.3823
g/cm³
Volume
49.68
ų
Cell a
4.1263
Å
Cell b
4.1263
Å
Cell c
4.1263
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.46 | 3.3691 | 73.1 | (1,1,1) |
| 43.88 | 2.0632 | 100.0 | (2,1,1) |
| 51.97 | 1.7595 | 35.1 | (2,2,1) |
| 63.80 | 1.4589 | 16.1 | (2,2,0) |
| 70.32 | 1.3388 | 14.3 | (3,1,1) |
| 80.66 | 1.1912 | 32.9 | (3,1,0) |
| 86.70 | 1.1231 | 11.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.66585
eV/atom
Energy/atom
-29.10554
eV/atom
Energy above Hull
0.7318
eV/atom
Uncorrected Energy
-9.0442
eV/atom
Volume/atom
16.56
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
0.0089
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000180
μB/ų
Elastic Properties
KVRH
201.037
GPa
GVRH
21.798
GPa
Young's Modulus E
63.113
GPa
Poisson Ratio ν
0.448
Pugh Ratio K/G
9.223
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.373
Lame λ
186.505
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.333
Element Family
4d-TM
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
6.7245
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.780%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2145
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.556
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Tc-rich Multi-Component
Matrix Element
Tc · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3730
Homogeneous Poisson ν
0.4480
Debye Temperature
206.1
K
Sound Velocity
1,576.5
m/s
Homogeneity
0.4480
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631523
Reference Citation
The crystal structure and related material properties of TcNiW were obtained from the Materials Project database (MP-ID: mp-631523, 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_TcNiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12634142
_cell_length_b 4.12634142
_cell_length_c 4.12634142
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcNiW
_chemical_formula_sum 'Tc1 Ni1 W1'
_cell_volume 49.67987339
_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
Tc Tc0 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
W W2 1 0.25000000 0.25000000 0.25000000 1.0
