Basic Information
Formula
Hf2CoRe
MP-ID
mp-864877
Elements
3
Sites
4
Density
15.0559
g/cm³
Volume
66.41
ų
Cell a
4.5458
Å
Cell b
4.5458
Å
Cell c
4.5457
Å
α Angle
59.99
°
β Angle
59.99
°
γ Angle
59.99
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.97 | 3.7118 | 14.8 | (1,1,1) |
| 23.98 | 3.7113 | 14.8 | (0,1,0) |
| 23.98 | 3.7112 | 14.8 | (1,0,0) |
| 23.98 | 3.7112 | 14.8 | (0,0,1) |
| 27.76 | 3.2142 | 7.9 | (1,0,1) |
| 27.76 | 3.2141 | 7.9 | (1,1,0) |
| 27.76 | 3.2141 | 7.9 | (0,1,1) |
| 39.65 | 2.2729 | 100.0 | (1,2,1) |
| 39.65 | 2.2729 | 100.0 | (2,1,1) |
| 39.65 | 2.2729 | 100.0 | (1,1,2) |
| 39.66 | 2.2726 | 100.0 | (1,-1,0) |
| 39.66 | 2.2726 | 100.0 | (0,1,-1) |
| 39.66 | 2.2726 | 100.0 | (1,0,-1) |
| 46.87 | 1.9384 | 2.7 | (2,1,2) |
| 46.87 | 1.9384 | 2.7 | (2,2,1) |
| 46.87 | 1.9383 | 2.7 | (1,2,2) |
| 46.88 | 1.9382 | 2.7 | (2,0,1) |
| 46.88 | 1.9382 | 2.7 | (1,2,0) |
| 46.88 | 1.9382 | 2.7 | (0,2,1) |
| 46.88 | 1.9382 | 2.7 | (1,0,2) |
| 46.88 | 1.9382 | 2.7 | (2,1,0) |
| 46.88 | 1.9382 | 2.7 | (0,1,2) |
| 46.88 | 1.9381 | 2.7 | (1,-1,1) |
| 46.88 | 1.9381 | 2.7 | (1,-1,-1) |
Energy Properties
Formation Energy/atom
-0.40352
eV/atom
Energy/atom
-10.27750
eV/atom
Energy above Hull
0.0613
eV/atom
Uncorrected Energy
-39.4327
eV/atom
Volume/atom
16.60
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
0.4123
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006210
μB/ų
Elastic Properties
KVRH
177.868
GPa
GVRH
87.341
GPa
Young's Modulus E
225.167
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.036
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.061
Lame λ
119.641
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
0.5263
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.089%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2951
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.040
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-864877
Reference Citation
The crystal structure and related material properties of Hf2CoRe were obtained from the Materials Project database (MP-ID: mp-864877, 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_Hf2CoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54575489
_cell_length_b 4.54576133
_cell_length_c 4.54573071
_cell_angle_alpha 59.99246573
_cell_angle_beta 59.99194469
_cell_angle_gamma 59.99248634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoRe
_chemical_formula_sum 'Hf2 Co1 Re1'
_cell_volume 66.40878155
_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 0.99999104 0.99999108 -0.00000854 1.0
Hf Hf1 1 0.50001060 0.50000807 0.50000721 1.0
Co Co2 1 0.24999815 0.25000299 0.25000373 1.0
Re Re3 1 0.75000120 0.74999985 0.74999861 1.0
