Basic Information
Formula
Hf6CoBi2
MP-ID
mp-31383
Elements
3
Sites
9
Density
13.4883
g/cm³
Volume
190.55
ų
Cell a
7.8026
Å
Cell b
7.8026
Å
Cell c
3.6142
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 |
|---|---|---|---|
| 22.79 | 3.9013 | 3.3 | (2,-1,-1,0) |
| 24.63 | 3.6142 | 6.3 | (0,0,0,1) |
| 33.81 | 2.6513 | 100.0 | (2,-1,-1,1) |
| 35.14 | 2.5540 | 10.2 | (1,-3,2,0) |
| 35.14 | 2.5540 | 50.9 | (3,-1,-2,0) |
| 36.40 | 2.4681 | 52.0 | (2,0,-2,1) |
| 40.03 | 2.2524 | 23.8 | (3,-3,0,0) |
| 40.03 | 2.2524 | 11.9 | (3,0,-3,0) |
| 43.38 | 2.0858 | 5.7 | (1,-3,2,1) |
| 43.38 | 2.0858 | 28.3 | (3,-1,-2,1) |
| 46.56 | 1.9506 | 6.4 | (4,-2,-2,0) |
| 48.58 | 1.8741 | 2.9 | (3,-4,1,0) |
| 48.58 | 1.8741 | 2.9 | (4,-1,-3,0) |
| 50.50 | 1.8071 | 17.8 | (0,0,0,2) |
| 53.37 | 1.7166 | 1.3 | (2,-4,2,1) |
| 53.37 | 1.7166 | 2.6 | (4,-2,-2,1) |
| 55.21 | 1.6637 | 11.7 | (4,-1,-3,1) |
| 59.64 | 1.5502 | 2.4 | (5,-2,-3,0) |
| 60.50 | 1.5304 | 1.3 | (0,4,-4,1) |
| 60.50 | 1.5304 | 2.6 | (4,0,-4,1) |
| 63.01 | 1.4752 | 7.7 | (2,-3,1,2) |
| 63.01 | 1.4752 | 15.4 | (3,-1,-2,2) |
| 63.04 | 1.4746 | 9.4 | (5,-1,-4,0) |
| 65.52 | 1.4247 | 22.4 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-0.25888
eV/atom
Energy/atom
-44.83080
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.8308
eV/atom
Volume/atom
21.17
ų
c/a Ratio
0.4632
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
107.370
GPa
GVRH
59.853
GPa
Young's Modulus E
151.422
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.794
Vickers Hardness Est.
8.058
GPa
Ductility
Brittle
Anisotropy
0.201
Lame λ
67.468
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2010
Homogeneous Poisson ν
0.2650
Debye Temperature
252.1
K
Sound Velocity
2,342.8
m/s
Homogeneity
0.2650
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31383
Reference Citation
The crystal structure and related material properties of Hf6CoBi2 were obtained from the Materials Project database (MP-ID: mp-31383, 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_Hf6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80255942
_cell_length_b 7.80256000
_cell_length_c 3.61418807
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000186
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6CoBi2
_chemical_formula_sum 'Hf6 Co1 Bi2'
_cell_volume 190.55290472
_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 0.61144293 0.00000000 0.50000000 1.0
Hf Hf1 1 0.38855707 0.38855707 0.50000000 1.0
Hf Hf2 1 -0.00000000 0.61144293 0.50000000 1.0
Hf Hf3 1 0.23338912 -0.00000000 0.00000000 1.0
Hf Hf4 1 0.76661088 0.76661088 -0.00000000 1.0
Hf Hf5 1 0.00000000 0.23338912 0.00000000 1.0
Co Co6 1 -0.00000000 -0.00000000 0.50000000 1.0
Bi Bi7 1 0.33333300 0.66666700 0.00000000 1.0
Bi Bi8 1 0.66666700 0.33333300 0.00000000 1.0
