Basic Information
Formula
Ho(FeSi)2
MP-ID
mp-3191
Elements
3
Sites
5
Density
7.5270
g/cm³
Volume
73.42
ų
Cell a
3.8696
Å
Cell b
3.8696
Å
Cell c
5.6150
Å
α Angle
110.16
°
β Angle
110.16
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.09 | 4.9032 | 5.2 | (0,0,1) |
| 24.73 | 3.5995 | 100.0 | (1,0,-1) |
| 32.73 | 2.7362 | 8.6 | (1,-1,0) |
| 32.73 | 2.7362 | 8.6 | (1,1,-1) |
| 35.97 | 2.4971 | 54.8 | (0,1,-2) |
| 35.97 | 2.4971 | 54.8 | (0,1,1) |
| 36.66 | 2.4516 | 31.0 | (0,0,2) |
| 37.65 | 2.3893 | 89.2 | (1,-1,1) |
| 37.65 | 2.3893 | 89.2 | (1,1,-2) |
| 46.96 | 1.9348 | 34.2 | (0,2,-1) |
| 46.96 | 1.9348 | 34.2 | (2,0,-1) |
| 50.73 | 1.7997 | 1.6 | (2,0,0) |
| 52.29 | 1.7494 | 17.6 | (0,1,-3) |
| 52.29 | 1.7494 | 17.6 | (1,0,-3) |
| 53.79 | 1.7042 | 9.6 | (1,-2,1) |
| 53.79 | 1.7042 | 9.6 | (2,-1,-1) |
| 53.79 | 1.7042 | 6.4 | (2,1,-2) |
| 60.54 | 1.5294 | 6.0 | (1,-2,2) |
| 60.54 | 1.5294 | 24.0 | (2,-1,1) |
| 60.54 | 1.5294 | 18.0 | (2,1,0) |
| 61.01 | 1.5188 | 6.7 | (0,2,-3) |
| 61.01 | 1.5188 | 20.2 | (2,0,1) |
| 66.66 | 1.4031 | 8.4 | (1,-1,3) |
| 66.66 | 1.4031 | 25.1 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.64834
eV/atom
Energy/atom
-7.12601
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.3730
eV/atom
Volume/atom
14.68
ų
c/a Ratio
1.4511
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9700
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.026830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.606
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3191
Reference Citation
The crystal structure and related material properties of Ho(FeSi)2 were obtained from the Materials Project database (MP-ID: mp-3191, 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_Ho(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86954628
_cell_length_b 3.86954678
_cell_length_c 5.61499138
_cell_angle_alpha 110.15572254
_cell_angle_beta 110.15570844
_cell_angle_gamma 90.00001717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(FeSi)2
_chemical_formula_sum 'Ho1 Fe2 Si2'
_cell_volume 73.41762477
_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
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1.0
Si Si3 1 0.62783515 0.62783515 0.25567131 1.0
Si Si4 1 0.37216485 0.37216485 0.74432869 1.0
