HfNb(TcGe)2
High-Entropy Materials HEAMP-ID: mp-3296719 · Space group: Pm (#6)
Basic Information
Formula
HfNb(TcGe)2
MP-ID
mp-3296719
Elements
4
Sites
18
Density
10.6798
g/cm³
Volume
285.78
ų
Cell a
3.3858
Å
Cell b
7.0242
Å
Cell c
12.0169
Å
α Angle
89.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 7.36 | 12.0165 | 9.3 | (0,0,1) |
| 12.60 | 7.0240 | 3.2 | (0,1,0) |
| 14.56 | 6.0852 | 10.5 | (0,1,1) |
| 14.66 | 6.0431 | 3.4 | (0,1,-1) |
| 14.74 | 6.0082 | 6.2 | (0,0,2) |
| 19.36 | 4.5838 | 1.1 | (0,1,2) |
| 19.52 | 4.5479 | 1.2 | (0,1,-2) |
| 25.36 | 3.5120 | 6.8 | (0,2,0) |
| 25.51 | 3.4915 | 4.2 | (0,1,3) |
| 25.69 | 3.4676 | 3.8 | (0,1,-3) |
| 27.37 | 3.2589 | 1.4 | (1,0,1) |
| 29.28 | 3.0500 | 1.1 | (1,1,0) |
| 29.35 | 3.0426 | 9.0 | (0,2,2) |
| 29.56 | 3.0216 | 6.7 | (0,2,-2) |
| 29.74 | 3.0041 | 2.7 | (0,0,4) |
| 30.21 | 2.9587 | 1.5 | (1,1,1) |
| 30.26 | 2.9538 | 1.9 | (1,1,-1) |
| 30.30 | 2.9497 | 6.1 | (1,0,2) |
| 36.88 | 2.4375 | 88.6 | (1,2,0) |
| 36.98 | 2.4306 | 93.0 | (1,1,3) |
| 37.11 | 2.4225 | 100.0 | (1,1,-3) |
| 39.14 | 2.3016 | 19.9 | (0,3,1) |
| 39.26 | 2.2947 | 24.6 | (0,3,-1) |
| 39.31 | 2.2919 | 17.9 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.61563
eV/atom
Energy/atom
-25.54209
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5421
eV/atom
Volume/atom
15.88
ų
c/a Ratio
3.5492
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0065
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
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
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
3.1146
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.705%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2573
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.417
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296719
Reference Citation
The crystal structure and related material properties of HfNb(TcGe)2 were obtained from the Materials Project database (MP-ID: mp-3296719, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfNb(TcGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38581116
_cell_length_b 7.02424354
_cell_length_c 12.01684730
_cell_angle_alpha 89.54404067
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNb(TcGe)2
_chemical_formula_sum 'Hf3 Nb3 Tc6 Ge6'
_cell_volume 285.78477188
_cell_formula_units_Z 3
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 0.50000000 0.29679136 0.29994765 1.0
Hf Hf1 1 0.50000000 0.29668503 0.69914063 1.0
Hf Hf2 1 0.50000000 0.80021769 0.20014330 1.0
Nb Nb3 1 0.50000000 0.40825611 0.00159538 1.0
Nb Nb4 1 0.50000000 0.89954249 0.50106337 1.0
Nb Nb5 1 0.50000000 0.79492201 0.80032406 1.0
Tc Tc6 1 0.00000000 0.74749374 0.99807033 1.0
Tc Tc7 1 0.00000000 0.24339616 0.50182358 1.0
Tc Tc8 1 0.00000000 0.62612044 0.62863432 1.0
Tc Tc9 1 0.00000000 0.13022705 0.12768097 1.0
Tc Tc10 1 0.00000000 0.13031153 0.86985812 1.0
Tc Tc11 1 0.00000000 0.62777246 0.37110744 1.0
Ge Ge12 1 0.00000000 0.99257904 0.66758466 1.0
Ge Ge13 1 0.00000000 0.50029404 0.16404563 1.0
Ge Ge14 1 0.00000000 0.50024241 0.83479846 1.0
Ge Ge15 1 0.00000000 0.99727618 0.33711215 1.0
Ge Ge16 1 0.50000000 0.00677294 0.99820345 1.0
Ge Ge17 1 0.50000000 0.50129431 0.49886949 1.0
