Basic Information
Formula
Hf2CoTc
MP-ID
mp-866088
Elements
3
Sites
4
Density
13.0312
g/cm³
Volume
65.49
ų
Cell a
4.5244
Å
Cell b
4.5244
Å
Cell c
4.5244
Å
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
cF
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.09 | 3.6941 | 1.4 | (0,1,0) |
| 24.09 | 3.6941 | 1.4 | (1,0,0) |
| 27.89 | 3.1992 | 22.6 | (1,0,1) |
| 27.89 | 3.1992 | 11.3 | (1,1,0) |
| 39.85 | 2.2622 | 66.7 | (1,-1,0) |
| 39.85 | 2.2622 | 100.0 | (2,1,1) |
| 39.85 | 2.2622 | 33.3 | (1,0,-1) |
| 49.34 | 1.8471 | 2.5 | (0,2,0) |
| 49.34 | 1.8471 | 2.5 | (2,2,2) |
| 49.34 | 1.8471 | 2.5 | (2,0,0) |
| 49.34 | 1.8471 | 2.5 | (0,0,2) |
| 57.63 | 1.5996 | 11.3 | (0,2,2) |
| 57.63 | 1.5996 | 11.3 | (2,0,2) |
| 57.63 | 1.5996 | 11.3 | (2,2,0) |
| 65.21 | 1.4307 | 2.3 | (1,3,2) |
| 65.21 | 1.4307 | 2.3 | (2,-1,1) |
| 65.21 | 1.4307 | 4.6 | (3,1,2) |
| 65.21 | 1.4307 | 1.2 | (1,-1,-2) |
| 65.21 | 1.4307 | 2.3 | (3,2,1) |
| 65.21 | 1.4307 | 1.2 | (2,1,-1) |
| 72.35 | 1.3061 | 5.7 | (0,3,1) |
| 72.35 | 1.3061 | 11.3 | (2,3,3) |
| 72.35 | 1.3061 | 11.3 | (1,3,0) |
| 72.35 | 1.3061 | 17.0 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.50667
eV/atom
Energy/atom
-32.88210
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.8821
eV/atom
Volume/atom
16.37
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3888
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005940
μB/ų
Elastic Properties
KVRH
177.082
GPa
GVRH
84.695
GPa
Young's Modulus E
219.147
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.091
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.187
Lame λ
120.619
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
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
1.0919
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2951
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.228
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866088
Reference Citation
The crystal structure and related material properties of Hf2CoTc were obtained from the Materials Project database (MP-ID: mp-866088, 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_Hf2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52435699
_cell_length_b 4.52435845
_cell_length_c 4.52435771
_cell_angle_alpha 59.99998397
_cell_angle_beta 59.99998397
_cell_angle_gamma 60.00001075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoTc
_chemical_formula_sum 'Hf2 Co1 Tc1'
_cell_volume 65.48709682
_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
Hf Hf0 1 -0.00000000 -0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000100 0.50000100 0.50000100 1.0
Co Co2 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1.0
