HoFe3
Traditional Materials TRAMP-ID: mp-30634 · Space group: R-3m (#166)
Basic Information
Formula
HoFe3
MP-ID
mp-30634
Elements
2
Sites
12
Density
8.9154
g/cm³
Volume
185.77
ų
Cell a
8.6120
Å
Cell b
8.6120
Å
Cell c
8.6120
Å
α Angle
34.81
°
β Angle
34.81
°
γ Angle
34.81
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.95 | 8.0821 | 5.7 | (1,1,1) |
| 20.24 | 4.3880 | 12.2 | (1,0,0) |
| 20.24 | 4.3880 | 12.2 | (0,1,0) |
| 20.24 | 4.3880 | 12.2 | (0,0,1) |
| 21.22 | 4.1871 | 1.0 | (1,0,1) |
| 22.00 | 4.0410 | 17.1 | (2,2,2) |
| 24.78 | 3.5932 | 2.6 | (2,1,1) |
| 24.78 | 3.5932 | 2.6 | (1,2,1) |
| 24.78 | 3.5932 | 2.6 | (1,1,2) |
| 27.16 | 3.2833 | 1.2 | (2,1,2) |
| 27.16 | 3.2833 | 1.2 | (1,2,2) |
| 27.16 | 3.2833 | 1.2 | (2,2,1) |
| 32.73 | 2.7360 | 45.6 | (3,2,2) |
| 32.73 | 2.7360 | 45.6 | (2,2,3) |
| 32.73 | 2.7360 | 45.6 | (2,3,2) |
| 33.26 | 2.6940 | 2.2 | (3,3,3) |
| 34.83 | 2.5759 | 50.0 | (1,-1,0) |
| 34.83 | 2.5759 | 100.0 | (1,0,-1) |
| 35.82 | 2.5070 | 30.2 | (3,2,3) |
| 35.82 | 2.5070 | 30.2 | (2,3,3) |
| 35.82 | 2.5070 | 30.2 | (3,3,2) |
| 36.61 | 2.4543 | 1.7 | (1,0,2) |
| 36.61 | 2.4543 | 1.7 | (2,1,0) |
| 40.61 | 2.2214 | 68.0 | (1,-1,1) |
Energy Properties
Formation Energy/atom
-0.08046
eV/atom
Energy/atom
-7.58239
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0457
eV/atom
Volume/atom
15.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.7631
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.106380
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30634
Reference Citation
The crystal structure and related material properties of HoFe3 were obtained from the Materials Project database (MP-ID: mp-30634, 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_HoFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61201285
_cell_length_b 8.61201035
_cell_length_c 8.61201296
_cell_angle_alpha 34.80800069
_cell_angle_beta 34.80799776
_cell_angle_gamma 34.80804419
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe3
_chemical_formula_sum 'Ho3 Fe9'
_cell_volume 185.77034216
_cell_formula_units_Z 3
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
Ho Ho1 1 0.14219794 0.14219705 0.14219723 1.0
Ho Ho2 1 0.85780206 0.85780295 0.85780277 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.33283558 0.33283492 0.33283385 1.0
Fe Fe5 1 0.66716442 0.66716508 0.66716615 1.0
Fe Fe6 1 0.08221581 0.57982722 0.57982756 1.0
Fe Fe7 1 0.57982761 0.57982742 0.08221513 1.0
Fe Fe8 1 0.57982695 0.08221546 0.57982703 1.0
Fe Fe9 1 0.42017305 0.91778454 0.42017297 1.0
Fe Fe10 1 0.91778419 0.42017278 0.42017244 1.0
Fe Fe11 1 0.42017239 0.42017258 0.91778487 1.0
