Hf18CoMo8Se
High-Entropy Materials HEAMP-ID: mp-3292350 · Space group: P-6m2 (#187)
Basic Information
Formula
Hf18CoMo8Se
MP-ID
mp-3292350
Elements
4
Sites
28
Density
12.3800
g/cm³
Volume
552.38
ų
Cell a
8.6469
Å
Cell b
8.6469
Å
Cell c
8.5308
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 20.54 | 4.3234 | 4.0 | (2,-1,-1,0) |
| 24.01 | 3.7063 | 3.1 | (1,0,-1,2) |
| 24.01 | 3.7063 | 1.6 | (1,-1,0,2) |
| 29.42 | 3.0364 | 1.8 | (2,-1,-1,2) |
| 31.61 | 2.8304 | 14.2 | (2,1,-3,0) |
| 31.61 | 2.8304 | 14.2 | (3,-1,-2,0) |
| 31.80 | 2.8139 | 40.3 | (2,0,-2,2) |
| 31.80 | 2.8139 | 20.2 | (2,-2,0,2) |
| 33.35 | 2.6864 | 15.6 | (3,-1,-2,1) |
| 33.72 | 2.6584 | 45.1 | (1,0,-1,3) |
| 35.98 | 2.4961 | 21.2 | (3,0,-3,0) |
| 35.98 | 2.4961 | 10.6 | (3,-3,0,0) |
| 37.54 | 2.3957 | 67.8 | (3,0,-3,1) |
| 37.54 | 2.3957 | 33.9 | (3,-3,0,1) |
| 38.16 | 2.3584 | 100.0 | (3,-1,-2,2) |
| 38.16 | 2.3584 | 50.0 | (3,-2,-1,2) |
| 39.81 | 2.2646 | 69.1 | (2,0,-2,3) |
| 41.79 | 2.1617 | 39.0 | (4,-2,-2,0) |
| 42.38 | 2.1327 | 22.8 | (0,0,0,4) |
| 44.92 | 2.0180 | 1.0 | (3,1,-4,1) |
| 44.92 | 2.0180 | 2.0 | (4,-1,-3,1) |
| 45.20 | 2.0060 | 6.5 | (3,-1,-2,3) |
| 47.13 | 1.9282 | 8.0 | (4,-2,-2,2) |
| 48.77 | 1.8673 | 1.6 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.22329
eV/atom
Energy/atom
-37.68212
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.6821
eV/atom
Volume/atom
19.73
ų
c/a Ratio
0.9866
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.643
Element Family
5d-TM
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8800
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3162
J/mol·K
Ω Parameter
1.2881
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.204%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4270
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.308
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6348
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292350
Reference Citation
The crystal structure and related material properties of Hf18CoMo8Se were obtained from the Materials Project database (MP-ID: mp-3292350, 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_Hf18CoMo8Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64688649
_cell_length_b 8.64688663
_cell_length_c 8.53079184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf18CoMo8Se
_chemical_formula_sum 'Hf18 Co1 Mo8 Se1'
_cell_volume 552.38204241
_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 0.20267233 0.79732767 0.05826096 1.0
Hf Hf1 1 0.59465535 0.79732767 0.05826096 1.0
Hf Hf2 1 0.80588883 0.61177867 0.54570122 1.0
Hf Hf3 1 0.20267233 0.40534465 0.05826096 1.0
Hf Hf4 1 0.80588883 0.19411117 0.54570122 1.0
Hf Hf5 1 0.38822133 0.19411117 0.54570122 1.0
Hf Hf6 1 0.80588883 0.61177867 0.95429878 1.0
Hf Hf7 1 0.80588883 0.19411117 0.95429878 1.0
Hf Hf8 1 0.38822133 0.19411117 0.95429878 1.0
Hf Hf9 1 0.59465535 0.79732767 0.44173904 1.0
Hf Hf10 1 0.20267233 0.79732767 0.44173904 1.0
Hf Hf11 1 0.20267233 0.40534465 0.44173904 1.0
Hf Hf12 1 0.54124636 0.08249473 0.25000000 1.0
Hf Hf13 1 0.45543055 0.91086011 0.75000000 1.0
Hf Hf14 1 0.91750527 0.45875364 0.25000000 1.0
Hf Hf15 1 0.54124636 0.45875364 0.25000000 1.0
Hf Hf16 1 0.45543055 0.54456945 0.75000000 1.0
Hf Hf17 1 0.08913989 0.54456945 0.75000000 1.0
Co Co18 1 0.33333300 0.66666700 0.25000000 1.0
Mo Mo19 1 0.00000000 0.00000000 0.00200223 1.0
Mo Mo20 1 0.00000000 0.00000000 0.49799777 1.0
Mo Mo21 1 0.88886971 0.77773942 0.25000000 1.0
Mo Mo22 1 0.11047827 0.22095554 0.75000000 1.0
Mo Mo23 1 0.22226058 0.11113029 0.25000000 1.0
Mo Mo24 1 0.88886971 0.11113029 0.25000000 1.0
Mo Mo25 1 0.11047827 0.88952173 0.75000000 1.0
Mo Mo26 1 0.77904446 0.88952173 0.75000000 1.0
Se Se27 1 0.66666700 0.33333300 0.75000000 1.0
