Basic Information
Formula
HoFeSi
MP-ID
mp-1018725
Elements
3
Sites
6
Density
8.0205
g/cm³
Volume
103.05
ų
Cell a
4.0243
Å
Cell b
4.0243
Å
Cell c
6.3630
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 13.92 | 6.3630 | 1.5 | (0,0,1) |
| 26.20 | 3.4011 | 100.0 | (1,0,1) |
| 28.05 | 3.1815 | 7.8 | (0,0,2) |
| 31.44 | 2.8456 | 35.6 | (1,1,0) |
| 34.53 | 2.5977 | 37.3 | (1,1,1) |
| 35.99 | 2.4958 | 52.2 | (1,0,2) |
| 42.63 | 2.1210 | 14.4 | (0,0,3) |
| 42.63 | 2.1210 | 66.6 | (1,1,2) |
| 45.06 | 2.0121 | 47.1 | (2,0,0) |
| 48.52 | 1.8763 | 4.3 | (1,0,3) |
| 52.87 | 1.7318 | 30.3 | (2,1,1) |
| 53.92 | 1.7006 | 3.9 | (1,1,3) |
| 53.92 | 1.7006 | 5.5 | (2,0,2) |
| 58.96 | 1.5664 | 24.9 | (2,1,2) |
| 62.81 | 1.4794 | 20.5 | (1,0,4) |
| 63.76 | 1.4598 | 17.0 | (2,0,3) |
| 65.62 | 1.4228 | 15.0 | (2,2,0) |
| 67.45 | 1.3885 | 1.4 | (1,1,4) |
| 68.36 | 1.3723 | 3.1 | (2,1,3) |
| 71.94 | 1.3126 | 6.0 | (3,0,1) |
| 72.82 | 1.2988 | 2.4 | (2,2,2) |
| 74.57 | 1.2726 | 6.5 | (3,1,0) |
| 76.31 | 1.2479 | 6.8 | (3,1,1) |
| 77.17 | 1.2360 | 5.7 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.61453
eV/atom
Energy/atom
-6.77887
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2057
eV/atom
Volume/atom
17.17
ų
c/a Ratio
1.5812
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
101.221
GPa
GVRH
58.103
GPa
Young's Modulus E
146.313
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.742
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.739
Lame λ
62.486
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.390
Family
Ho-rich Multi-Component
Matrix Element
Ho · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018725
Reference Citation
The crystal structure and related material properties of HoFeSi were obtained from the Materials Project database (MP-ID: mp-1018725, 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_HoFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02426377
_cell_length_b 4.02426377
_cell_length_c 6.36295898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFeSi
_chemical_formula_sum 'Ho2 Fe2 Si2'
_cell_volume 103.04620473
_cell_formula_units_Z 2
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 0.75000000 0.75000000 0.31118211 1.0
Ho Ho1 1 0.25000000 0.25000000 0.68881789 1.0
Fe Fe2 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.00000000 1.0
Si Si4 1 0.75000000 0.75000000 0.82027817 1.0
Si Si5 1 0.25000000 0.25000000 0.17972183 1.0
