HoFe2
传统材料 TRAMP-ID: mp-1102099 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HoFe2
MP-ID
mp-1102099
Elements
2
Sites
12
Density
9.6110
g/cm³
Volume
191.17
ų
Cell a
5.1529
Å
Cell b
5.1575
Å
Cell c
8.3036
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.97
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 19.87 | 4.4679 | 6.2 | (0,1,-1,0) |
| 19.89 | 4.4639 | 13.2 | (1,0,-1,0) |
| 21.40 | 4.1518 | 13.5 | (0,0,0,2) |
| 22.60 | 3.9345 | 6.0 | (0,1,-1,1) |
| 22.62 | 3.9318 | 11.8 | (1,0,-1,1) |
| 29.37 | 3.0414 | 7.6 | (0,1,-1,2) |
| 29.38 | 3.0401 | 7.8 | (1,-1,0,2) |
| 29.38 | 3.0401 | 7.8 | (1,0,-1,2) |
| 34.79 | 2.5788 | 69.3 | (1,1,-2,0) |
| 34.82 | 2.5765 | 34.6 | (2,-1,-1,0) |
| 38.25 | 2.3530 | 48.6 | (0,1,-1,3) |
| 38.26 | 2.3524 | 96.6 | (1,0,-1,3) |
| 40.38 | 2.2339 | 8.2 | (0,2,-2,0) |
| 40.41 | 2.2319 | 7.9 | (2,-2,0,0) |
| 40.41 | 2.2319 | 7.9 | (2,0,-2,0) |
| 41.21 | 2.1906 | 100.0 | (1,1,-2,2) |
| 41.24 | 2.1892 | 49.9 | (2,-1,-1,2) |
| 41.88 | 2.1572 | 26.2 | (0,2,-2,1) |
| 41.91 | 2.1554 | 52.5 | (2,0,-2,1) |
| 43.60 | 2.0759 | 9.9 | (0,0,0,4) |
| 48.35 | 1.8826 | 1.9 | (0,1,-1,4) |
| 48.35 | 1.8823 | 3.7 | (1,0,-1,4) |
| 52.65 | 1.7384 | 2.5 | (0,2,-2,3) |
| 52.68 | 1.7374 | 5.2 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.07262
eV/atom
Energy/atom
-7.25186
eV/atom
Energy above Hull
0.0220
eV/atom
Uncorrected Energy
-7.2519
eV/atom
Volume/atom
15.93
ų
c/a Ratio
1.6114
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.6803
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.071560
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.773
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102099
Reference Citation
The crystal structure and related material properties of HoFe2 were obtained from the Materials Project database (MP-ID: mp-1102099, 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_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15291500
_cell_length_b 5.15753333
_cell_length_c 8.30362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97038946
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe2
_chemical_formula_sum 'Ho4 Fe8'
_cell_volume 191.17136216
_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
Ho Ho0 1 0.33368500 0.66737000 0.43809100 1.0
Ho Ho1 1 0.66631500 0.33263000 0.56190900 1.0
Ho Ho2 1 0.66631500 0.33263000 0.93809100 1.0
Ho Ho3 1 0.33368500 0.66737000 0.06190900 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.83409300 0.16551200 0.25000000 1.0
Fe Fe7 1 0.83439400 0.66878900 0.25000000 1.0
Fe Fe8 1 0.33141900 0.16551200 0.25000000 1.0
Fe Fe9 1 0.16590700 0.83448800 0.75000000 1.0
Fe Fe10 1 0.16560600 0.33121100 0.75000000 1.0
Fe Fe11 1 0.66858100 0.83448800 0.75000000 1.0
