Basic Information
Formula
HfGaCo
MP-ID
mp-1095158
Elements
3
Sites
9
Density
11.3713
g/cm³
Volume
134.56
ų
Cell a
6.9185
Å
Cell b
6.9185
Å
Cell c
3.2460
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 14.79 | 5.9916 | 3.7 | (1,0,-1,0) |
| 25.75 | 3.4593 | 25.4 | (2,-1,-1,0) |
| 27.48 | 3.2460 | 7.0 | (0,0,0,1) |
| 29.82 | 2.9958 | 13.6 | (2,0,-2,0) |
| 38.01 | 2.3671 | 100.0 | (2,-1,-1,1) |
| 39.80 | 2.2646 | 37.6 | (3,-1,-2,0) |
| 41.00 | 2.2015 | 57.7 | (2,0,-2,1) |
| 45.41 | 1.9972 | 31.1 | (3,0,-3,0) |
| 49.05 | 1.8573 | 9.4 | (3,-1,-2,1) |
| 52.94 | 1.7296 | 2.1 | (4,-2,-2,0) |
| 53.90 | 1.7010 | 1.3 | (3,0,-3,1) |
| 55.28 | 1.6618 | 19.2 | (4,-1,-3,0) |
| 56.72 | 1.6230 | 13.7 | (0,0,0,2) |
| 60.67 | 1.5265 | 6.3 | (4,-2,-2,1) |
| 62.82 | 1.4792 | 23.1 | (4,-1,-3,1) |
| 63.29 | 1.4693 | 4.6 | (2,-1,-1,2) |
| 65.40 | 1.4270 | 3.0 | (2,0,-2,2) |
| 68.23 | 1.3746 | 3.4 | (5,-2,-3,0) |
| 69.06 | 1.3601 | 2.0 | (4,0,-4,1) |
| 71.52 | 1.3192 | 13.2 | (3,-1,-2,2) |
| 75.04 | 1.2658 | 21.4 | (5,-2,-3,1) |
| 75.48 | 1.2596 | 13.2 | (3,0,-3,2) |
| 78.94 | 1.2128 | 2.7 | (5,-1,-4,1) |
| 80.08 | 1.1983 | 5.1 | (5,0,-5,0) |
Energy Properties
Formation Energy/atom
-0.52920
eV/atom
Energy/atom
-23.80534
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8053
eV/atom
Volume/atom
14.95
ų
c/a Ratio
0.4692
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3818
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.5959
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.215%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2585
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.385
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095158
Reference Citation
The crystal structure and related material properties of HfGaCo were obtained from the Materials Project database (MP-ID: mp-1095158, 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_HfGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91854095
_cell_length_b 6.91854095
_cell_length_c 3.24598215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaCo
_chemical_formula_sum 'Hf3 Ga3 Co3'
_cell_volume 134.55684367
_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 0.40066905 0.40066905 0.50000000 1.0
Hf Hf1 1 0.59933095 -0.00000000 0.50000000 1.0
Hf Hf2 1 -0.00000000 0.59933095 0.50000000 1.0
Ga Ga3 1 0.73469967 0.73469967 -0.00000000 1.0
Ga Ga4 1 0.26530033 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.26530033 0.00000000 1.0
Co Co6 1 0.66666700 0.33333300 0.00000000 1.0
Co Co7 1 0.33333300 0.66666700 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.50000000 1.0
