SmFe12
传统材料 TRAMP-ID: mp-985581 · Space group: I4/mmm (#139)
Basic Information
Formula
SmFe12
MP-ID
mp-985581
Elements
2
Sites
13
Density
7.7356
g/cm³
Volume
176.13
ų
Cell a
6.7294
Å
Cell b
6.7294
Å
Cell c
6.7294
Å
α Angle
95.97
°
β Angle
95.97
°
γ Angle
142.37
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 22.74 | 3.9106 | 10.6 | (1,0,-1) |
| 28.02 | 3.1849 | 3.3 | (2,-2,0) |
| 30.27 | 2.9529 | 18.1 | (2,-1,0) |
| 31.40 | 2.8487 | 8.8 | (2,-2,1) |
| 36.38 | 2.4695 | 8.9 | (2,-1,-2) |
| 40.04 | 2.2521 | 41.2 | (2,-2,2) |
| 41.61 | 2.1705 | 40.8 | (1,1,-1) |
| 41.71 | 2.1654 | 100.0 | (1,0,-3) |
| 42.58 | 2.1233 | 12.1 | (3,-3,0) |
| 45.00 | 2.0143 | 4.5 | (3,-3,1) |
| 46.54 | 1.9516 | 5.4 | (3,-2,1) |
| 50.91 | 1.7936 | 1.3 | (3,-1,-1) |
| 51.75 | 1.7667 | 4.8 | (3,-3,2) |
| 53.04 | 1.7264 | 4.1 | (2,0,-3) |
| 55.20 | 1.6640 | 10.4 | (3,-2,-3) |
| 57.91 | 1.5925 | 3.7 | (4,-4,0) |
| 59.11 | 1.5628 | 24.4 | (3,-1,-3) |
| 59.19 | 1.5609 | 1.9 | (4,-3,-2) |
| 59.87 | 1.5449 | 4.4 | (4,-4,1) |
| 61.05 | 1.5178 | 7.9 | (1,1,-4) |
| 61.79 | 1.5014 | 1.1 | (3,-3,3) |
| 62.95 | 1.4765 | 2.8 | (4,-2,0) |
| 66.74 | 1.4016 | 3.9 | (4,-3,-3) |
| 68.48 | 1.3702 | 4.1 | (3,-1,-4) |
Energy Properties
Formation Energy/atom
0.25884
eV/atom
Energy/atom
-7.92261
eV/atom
Energy above Hull
0.2588
eV/atom
Uncorrected Energy
-7.9226
eV/atom
Volume/atom
13.55
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
27.9014
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.158410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.593
Family
Fe-rich Alloy
Matrix Element
Fe · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985581
Reference Citation
The crystal structure and related material properties of SmFe12 were obtained from the Materials Project database (MP-ID: mp-985581, 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_SmFe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72943262
_cell_length_b 6.72943262
_cell_length_c 6.72943262
_cell_angle_alpha 95.97106385
_cell_angle_beta 95.97106385
_cell_angle_gamma 142.36789478
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe12
_chemical_formula_sum 'Sm1 Fe12'
_cell_volume 176.12945701
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.26138900 0.50000000 0.76138900 1.0
Fe Fe2 1 0.50000000 0.26138900 0.76138900 1.0
Fe Fe3 1 0.73861100 0.50000000 0.23861100 1.0
Fe Fe4 1 0.50000000 0.73861100 0.23861100 1.0
Fe Fe5 1 0.22509700 0.22509700 0.45019400 1.0
Fe Fe6 1 0.77490300 0.22509700 0.00000000 1.0
Fe Fe7 1 0.77490300 0.77490300 0.54980600 1.0
Fe Fe8 1 0.22509700 0.77490300 0.00000000 1.0
Fe Fe9 1 0.36552900 0.00000000 0.36552900 1.0
Fe Fe10 1 0.00000000 0.36552900 0.36552900 1.0
Fe Fe11 1 0.63447100 0.00000000 0.63447100 1.0
Fe Fe12 1 0.00000000 0.63447100 0.63447100 1.0
