Basic Information
Formula
Hf2CoIr
MP-ID
mp-864835
Elements
3
Sites
4
Density
15.0748
g/cm³
Volume
66.99
ų
Cell a
4.5587
Å
Cell b
4.5587
Å
Cell c
4.5587
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.91 | 3.7221 | 6.3 | (0,1,0) |
| 23.91 | 3.7221 | 6.3 | (1,1,1) |
| 27.67 | 3.2235 | 2.8 | (1,1,0) |
| 27.67 | 3.2235 | 1.4 | (0,1,1) |
| 39.54 | 2.2793 | 20.0 | (0,1,-1) |
| 39.54 | 2.2793 | 100.0 | (2,1,1) |
| 46.73 | 1.9438 | 2.3 | (1,2,0) |
| 46.73 | 1.9438 | 3.4 | (2,1,0) |
| 46.73 | 1.9438 | 1.1 | (1,2,2) |
| 57.15 | 1.6117 | 13.7 | (2,2,0) |
| 57.15 | 1.6117 | 6.8 | (0,2,2) |
| 62.83 | 1.4790 | 1.5 | (3,2,2) |
| 71.72 | 1.3160 | 13.9 | (1,3,0) |
| 71.72 | 1.3160 | 6.9 | (0,3,1) |
| 71.72 | 1.3160 | 13.9 | (3,3,2) |
| 71.72 | 1.3160 | 6.9 | (2,3,3) |
| 85.13 | 1.1397 | 2.2 | (0,2,-2) |
| 85.13 | 1.1397 | 9.0 | (2,4,2) |
| 85.13 | 1.1397 | 2.2 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.67484
eV/atom
Energy/atom
-9.64640
eV/atom
Energy above Hull
0.0694
eV/atom
Uncorrected Energy
-39.7622
eV/atom
Volume/atom
16.75
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8087
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.027000
μB/ų
Elastic Properties
KVRH
184.201
GPa
GVRH
26.080
GPa
Young's Modulus E
74.714
GPa
Poisson Ratio ν
0.432
Pugh Ratio K/G
7.063
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
15.741
Lame λ
166.814
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
5d-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
0.4161
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.205%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3869
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-49.442
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864835
Reference Citation
The crystal structure and related material properties of Hf2CoIr were obtained from the Materials Project database (MP-ID: mp-864835, 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_Hf2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55865154
_cell_length_b 4.55865227
_cell_length_c 4.55865227
_cell_angle_alpha 60.00003171
_cell_angle_beta 60.00000529
_cell_angle_gamma 60.00000529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoIr
_chemical_formula_sum 'Hf2 Co1 Ir1'
_cell_volume 66.98760794
_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 -0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000100 0.50000100 0.50000100 1.0
Co Co2 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir3 1 0.74999900 0.74999900 0.74999900 1.0
