Basic Information
Formula
HfInCo2
MP-ID
mp-864715
Elements
3
Sites
4
Density
11.4316
g/cm³
Volume
59.73
ų
Cell a
4.3882
Å
Cell b
4.3870
Å
Cell c
4.3893
Å
α Angle
59.98
°
β Angle
59.96
°
γ Angle
60.02
°
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 |
|---|---|---|---|
| 24.85 | 3.5834 | 7.2 | (1,1,1) |
| 24.85 | 3.5824 | 7.3 | (1,0,0) |
| 24.86 | 3.5822 | 7.3 | (0,1,0) |
| 24.86 | 3.5819 | 7.2 | (0,0,1) |
| 28.76 | 3.1043 | 42.1 | (1,0,1) |
| 28.77 | 3.1028 | 42.0 | (0,1,1) |
| 28.79 | 3.1005 | 41.9 | (1,1,0) |
| 41.13 | 2.1947 | 100.0 | (1,1,2) |
| 41.14 | 2.1944 | 100.0 | (1,-1,0) |
| 41.14 | 2.1941 | 99.9 | (2,1,1) |
| 41.15 | 2.1935 | 99.8 | (1,2,1) |
| 41.16 | 2.1933 | 99.8 | (0,1,-1) |
| 41.16 | 2.1929 | 99.8 | (1,0,-1) |
| 48.64 | 1.8719 | 1.3 | (2,1,2) |
| 48.65 | 1.8717 | 1.3 | (2,0,1) |
| 48.65 | 1.8715 | 1.3 | (1,0,2) |
| 48.65 | 1.8715 | 1.3 | (1,-1,1) |
| 48.66 | 1.8713 | 1.3 | (1,2,2) |
| 48.66 | 1.8710 | 1.3 | (0,2,1) |
| 48.67 | 1.8709 | 1.3 | (1,-1,-1) |
| 48.67 | 1.8709 | 1.3 | (0,1,2) |
| 48.68 | 1.8703 | 1.3 | (2,2,1) |
| 48.69 | 1.8700 | 1.3 | (2,1,0) |
| 48.70 | 1.8699 | 1.3 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.28119
eV/atom
Energy/atom
-23.83081
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8308
eV/atom
Volume/atom
14.93
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1349
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.019000
μB/ų
Elastic Properties
KVRH
206.086
GPa
GVRH
107.967
GPa
Young's Modulus E
275.747
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.909
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.175
Lame λ
134.108
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-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
1.3969
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.340%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2402
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864715
Reference Citation
The crystal structure and related material properties of HfInCo2 were obtained from the Materials Project database (MP-ID: mp-864715, 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_HfInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38817217
_cell_length_b 4.38697662
_cell_length_c 4.38929229
_cell_angle_alpha 59.97739693
_cell_angle_beta 59.95549978
_cell_angle_gamma 60.01837688
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInCo2
_chemical_formula_sum 'Hf1 In1 Co2'
_cell_volume 59.72666120
_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 0.24999783 0.25000287 0.25000153 1.0
In In1 1 0.75000105 0.74999964 0.74999833 1.0
Co Co2 1 0.49987141 0.49991166 0.50005993 1.0
Co Co3 1 0.00012971 0.00008583 0.99994121 1.0
