Basic Information
Formula
Hf2FeOs
MP-ID
mp-865179
Elements
3
Sites
4
Density
15.4194
g/cm³
Volume
64.94
ų
Cell a
4.5118
Å
Cell b
4.5118
Å
Cell c
4.5118
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
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 |
|---|---|---|---|
| 24.16 | 3.6839 | 8.1 | (1,0,0) |
| 24.16 | 3.6839 | 16.3 | (0,1,0) |
| 24.16 | 3.6839 | 8.1 | (1,1,1) |
| 27.97 | 3.1903 | 8.0 | (1,0,1) |
| 27.97 | 3.1903 | 4.0 | (1,1,0) |
| 39.97 | 2.2559 | 50.0 | (1,-1,0) |
| 39.97 | 2.2559 | 50.0 | (1,0,-1) |
| 39.97 | 2.2559 | 50.0 | (0,1,-1) |
| 39.97 | 2.2559 | 100.0 | (2,1,1) |
| 39.97 | 2.2559 | 50.0 | (1,2,1) |
| 47.25 | 1.9239 | 1.5 | (1,-1,-1) |
| 47.25 | 1.9239 | 1.5 | (1,-1,1) |
| 47.25 | 1.9239 | 2.9 | (1,1,-1) |
| 47.25 | 1.9239 | 4.4 | (1,0,2) |
| 47.25 | 1.9239 | 1.5 | (2,1,0) |
| 47.25 | 1.9238 | 1.5 | (1,2,0) |
| 47.25 | 1.9238 | 2.9 | (2,1,2) |
| 47.25 | 1.9238 | 1.5 | (2,2,1) |
| 49.48 | 1.8419 | 1.8 | (0,2,0) |
| 57.80 | 1.5952 | 34.1 | (2,0,2) |
| 57.80 | 1.5952 | 17.0 | (2,2,0) |
| 63.56 | 1.4638 | 1.3 | (0,2,-1) |
| 63.56 | 1.4638 | 1.3 | (3,2,2) |
| 65.41 | 1.4268 | 1.2 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.52339
eV/atom
Energy/atom
-10.42633
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.9256
eV/atom
Volume/atom
16.24
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
201.248
GPa
GVRH
95.692
GPa
Young's Modulus E
247.800
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.103
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.223
Lame λ
137.453
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
0.5715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3807
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.305
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-865179
Reference Citation
The crystal structure and related material properties of Hf2FeOs were obtained from the Materials Project database (MP-ID: mp-865179, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Hf2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51181340
_cell_length_b 4.51181245
_cell_length_c 4.51181331
_cell_angle_alpha 60.00010286
_cell_angle_beta 60.00010939
_cell_angle_gamma 60.00013552
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2FeOs
_chemical_formula_sum 'Hf2 Fe1 Os1'
_cell_volume 64.94405971
_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 0.00000013 0.00000026 0.00000026 1.0
Hf Hf1 1 0.50000051 0.50000067 0.50000067 1.0
Fe Fe2 1 0.24999844 0.24999996 0.24999996 1.0
Os Os3 1 0.74999992 0.75000011 0.75000011 1.0
