Basic Information
Formula
HoAu2
MP-ID
mp-990
Elements
2
Sites
3
Density
15.0854
g/cm³
Volume
61.52
ų
Cell a
3.7035
Å
Cell b
3.7035
Å
Cell c
5.1938
Å
α Angle
110.89
°
β Angle
110.89
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.03 | 3.4232 | 1.8 | (1,0,-1) |
| 34.24 | 2.6187 | 92.7 | (1,-1,0) |
| 38.70 | 2.3265 | 33.3 | (0,1,-2) |
| 38.70 | 2.3265 | 100.0 | (1,0,1) |
| 49.21 | 1.8517 | 33.8 | (2,0,-1) |
| 62.08 | 1.4951 | 8.4 | (0,0,3) |
| 64.29 | 1.4488 | 7.6 | (1,-2,2) |
| 64.29 | 1.4488 | 38.2 | (2,1,-3) |
| 64.29 | 1.4488 | 15.3 | (2,1,0) |
| 72.14 | 1.3094 | 11.0 | (2,-2,0) |
| 72.85 | 1.2984 | 10.6 | (1,-1,3) |
| 72.85 | 1.2984 | 10.6 | (1,-1,-3) |
| 82.34 | 1.1711 | 3.9 | (1,-3,1) |
| 82.34 | 1.1711 | 11.8 | (3,1,-2) |
| 83.02 | 1.1633 | 3.9 | (0,2,-4) |
| 83.02 | 1.1633 | 7.7 | (2,0,2) |
| 83.02 | 1.1633 | 3.9 | (0,2,2) |
| 85.00 | 1.1411 | 3.7 | (0,3,-3) |
| 85.00 | 1.1411 | 11.0 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.95980
eV/atom
Energy/atom
-45.64355
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-45.6436
eV/atom
Volume/atom
20.51
ų
c/a Ratio
1.4024
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
100.832
GPa
GVRH
40.982
GPa
Young's Modulus E
108.277
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.460
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.646
Lame λ
73.511
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Binary Alloy
Matrix Element
Au · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-990
Reference Citation
The crystal structure and related material properties of HoAu2 were obtained from the Materials Project database (MP-ID: mp-990, 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_HoAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70345902
_cell_length_b 3.70345931
_cell_length_c 5.19375072
_cell_angle_alpha 110.88727152
_cell_angle_beta 110.88726026
_cell_angle_gamma 90.00000476
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAu2
_chemical_formula_sum 'Ho1 Au2'
_cell_volume 61.51758990
_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
Ho Ho0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Au Au1 1 0.66458626 0.66458626 0.32917353 1.0
Au Au2 1 0.33541374 0.33541374 0.67082647 1.0
