Basic Information
Formula
HfCoAs
MP-ID
mp-9801
Elements
3
Sites
12
Density
11.8416
g/cm³
Volume
175.20
ų
Cell a
3.7952
Å
Cell b
6.4227
Å
Cell c
7.1877
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 18.53 | 4.7892 | 3.4 | (0,1,1) |
| 24.77 | 3.5938 | 8.8 | (0,0,2) |
| 26.56 | 3.3561 | 22.3 | (1,0,1) |
| 27.78 | 3.2113 | 9.5 | (0,2,0) |
| 28.46 | 3.1362 | 1.9 | (0,1,2) |
| 30.04 | 2.9745 | 2.1 | (1,1,1) |
| 30.49 | 2.9320 | 1.5 | (0,2,1) |
| 36.66 | 2.4515 | 9.6 | (1,2,0) |
| 37.19 | 2.4176 | 65.0 | (1,1,2) |
| 37.56 | 2.3946 | 23.2 | (0,2,2) |
| 38.81 | 2.3202 | 100.0 | (1,2,1) |
| 40.17 | 2.2448 | 29.5 | (0,1,3) |
| 44.14 | 2.0518 | 13.4 | (0,3,1) |
| 44.73 | 2.0260 | 26.6 | (1,0,3) |
| 47.03 | 1.9321 | 8.0 | (1,1,3) |
| 47.34 | 1.9203 | 2.1 | (0,2,3) |
| 47.94 | 1.8976 | 30.1 | (2,0,0) |
| 49.56 | 1.8393 | 10.5 | (0,3,2) |
| 50.57 | 1.8049 | 3.6 | (1,3,1) |
| 50.81 | 1.7969 | 1.5 | (0,0,4) |
| 54.70 | 1.6780 | 2.3 | (2,0,2) |
| 55.52 | 1.6551 | 2.3 | (1,3,2) |
| 56.31 | 1.6337 | 2.9 | (2,2,0) |
| 57.39 | 1.6057 | 5.1 | (0,4,0) |
Energy Properties
Formation Energy/atom
-0.80395
eV/atom
Energy/atom
-8.05753
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1607
eV/atom
Volume/atom
14.60
ų
c/a Ratio
1.8939
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0014
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
177.383
GPa
GVRH
92.377
GPa
Young's Modulus E
236.139
GPa
Poisson Ratio ν
0.278
Pugh Ratio K/G
1.920
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.117
Lame λ
115.798
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.390
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9801
Reference Citation
The crystal structure and related material properties of HfCoAs were obtained from the Materials Project database (MP-ID: mp-9801, 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_HfCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79517913
_cell_length_b 6.42264666
_cell_length_c 7.18765567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCoAs
_chemical_formula_sum 'Hf4 Co4 As4'
_cell_volume 175.19978665
_cell_formula_units_Z 4
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 0.25000000 0.51914567 0.81238678 1.0
Hf Hf1 1 0.75000000 0.48085433 0.18761322 1.0
Hf Hf2 1 0.25000000 0.01914567 0.68761322 1.0
Hf Hf3 1 0.75000000 0.98085433 0.31238678 1.0
Co Co4 1 0.25000000 0.63848224 0.43616397 1.0
Co Co5 1 0.75000000 0.36151776 0.56383603 1.0
Co Co6 1 0.25000000 0.13848224 0.06383603 1.0
Co Co7 1 0.75000000 0.86151776 0.93616397 1.0
As As8 1 0.75000000 0.73165207 0.61473337 1.0
As As9 1 0.25000000 0.26834793 0.38526663 1.0
As As10 1 0.75000000 0.23165207 0.88526663 1.0
As As11 1 0.25000000 0.76834793 0.11473337 1.0
