Hf9CoMo4
高熵材料 HEA 传统材料 TRAMP-ID: mp-973612 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf9CoMo4
MP-ID
mp-973612
Elements
3
Sites
28
Density
12.5294
g/cm³
Volume
543.14
ų
Cell a
8.6569
Å
Cell b
8.6569
Å
Cell c
8.3687
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.52 | 4.3285 | 2.6 | (1,1,-2,0) |
| 20.52 | 4.3285 | 1.3 | (2,-1,-1,0) |
| 24.36 | 3.6538 | 3.5 | (1,0,-1,2) |
| 26.05 | 3.4210 | 1.2 | (2,-2,0,1) |
| 31.57 | 2.8336 | 19.5 | (2,-3,1,0) |
| 31.57 | 2.8336 | 13.0 | (3,-2,-1,0) |
| 31.57 | 2.8336 | 6.5 | (3,-1,-2,0) |
| 32.06 | 2.7920 | 63.2 | (2,0,-2,2) |
| 33.38 | 2.6840 | 7.6 | (2,-3,1,1) |
| 33.38 | 2.6840 | 7.6 | (3,-1,-2,1) |
| 34.30 | 2.6145 | 62.3 | (1,0,-1,3) |
| 35.94 | 2.4990 | 13.6 | (0,3,-3,0) |
| 35.94 | 2.4990 | 13.6 | (3,-3,0,0) |
| 35.94 | 2.4990 | 13.6 | (3,0,-3,0) |
| 37.56 | 2.3946 | 44.7 | (0,3,-3,1) |
| 37.56 | 2.3946 | 44.7 | (3,-3,0,1) |
| 37.56 | 2.3946 | 44.7 | (3,0,-3,1) |
| 38.36 | 2.3463 | 14.3 | (1,-3,2,-2) |
| 38.36 | 2.3463 | 100.0 | (2,1,-3,2) |
| 38.36 | 2.3463 | 57.1 | (3,-1,-2,2) |
| 40.30 | 2.2379 | 84.1 | (2,0,-2,3) |
| 41.74 | 2.1642 | 12.9 | (2,-4,2,0) |
| 41.74 | 2.1642 | 12.9 | (2,2,-4,0) |
| 41.74 | 2.1642 | 12.9 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
-0.15973
eV/atom
Energy/atom
-37.58008
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.5801
eV/atom
Volume/atom
19.40
ų
c/a Ratio
0.9667
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.643
Element Family
5d-TM
Solute Fraction
0.357
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8305
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9045
J/mol·K
Ω Parameter
0.9915
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.574%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3910
smaller = more stable mixing
VEC
4.929
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.860
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7559
SS Former
0
Phase Tendency
AM
ROM Blended-Feature Radar
Rating & Classification
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973612
Reference Citation
The crystal structure and related material properties of Hf9CoMo4 were obtained from the Materials Project database (MP-ID: mp-973612, 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_Hf9CoMo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65690591
_cell_length_b 8.65690929
_cell_length_c 8.36870426
_cell_angle_alpha 89.99999944
_cell_angle_beta 90.00000056
_cell_angle_gamma 119.99999733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf9CoMo4
_chemical_formula_sum 'Hf18 Co2 Mo8'
_cell_volume 543.14330210
_cell_formula_units_Z 2
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 0.20213480 0.79786542 0.05915268 1.0
Hf Hf1 1 0.59573026 0.79786517 0.05915255 1.0
Hf Hf2 1 0.79785458 0.59570926 0.55914603 1.0
Hf Hf3 1 0.20213472 0.40426952 0.05915269 1.0
Hf Hf4 1 0.79785456 0.20214522 0.55914600 1.0
Hf Hf5 1 0.40429086 0.20214540 0.55914587 1.0
Hf Hf6 1 0.79785464 0.59570927 0.94085401 1.0
Hf Hf7 1 0.79785456 0.20214526 0.94085392 1.0
Hf Hf8 1 0.40429084 0.20214542 0.94085409 1.0
Hf Hf9 1 0.59573033 0.79786524 0.44084748 1.0
Hf Hf10 1 0.20213493 0.79786533 0.44084740 1.0
Hf Hf11 1 0.20213479 0.40426951 0.44084726 1.0
Hf Hf12 1 0.54206640 0.08413298 0.25000006 1.0
Hf Hf13 1 0.45794975 0.91589932 0.74999994 1.0
Hf Hf14 1 0.91586687 0.45793377 0.25000011 1.0
Hf Hf15 1 0.54206628 0.45793374 0.25000005 1.0
Hf Hf16 1 0.45794978 0.54205003 0.74999995 1.0
Hf Hf17 1 0.08410096 0.54205018 0.74999990 1.0
Co Co18 1 0.66666638 0.33333302 0.74999996 1.0
Co Co19 1 0.33333357 0.66666692 0.25000000 1.0
Mo Mo20 1 -0.00000004 -0.00000001 0.00001214 1.0
Mo Mo21 1 0.00000004 0.00000002 0.49998789 1.0
Mo Mo22 1 0.88872572 0.77745181 0.25000001 1.0
Mo Mo23 1 0.11127013 0.22253979 0.74999998 1.0
Mo Mo24 1 0.22254791 0.11127401 0.25000001 1.0
Mo Mo25 1 0.88872570 0.11127399 0.24999996 1.0
Mo Mo26 1 0.11127017 0.88873024 0.75000006 1.0
Mo Mo27 1 0.77746052 0.88873019 0.75000002 1.0
