ThFe3
Traditional Materials TRAMP-ID: mp-30638 · Space group: R-3m (#166)
Basic Information
Formula
ThFe3
MP-ID
mp-30638
Elements
2
Sites
12
Density
10.4375
g/cm³
Volume
190.71
ų
Cell a
8.8404
Å
Cell b
8.8404
Å
Cell c
8.8404
Å
α Angle
33.82
°
β Angle
33.82
°
γ Angle
33.82
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.62 | 8.3270 | 8.6 | (1,1,1) |
| 20.25 | 4.3844 | 52.6 | (1,0,0) |
| 21.18 | 4.1949 | 3.1 | (1,1,0) |
| 21.34 | 4.1635 | 18.1 | (2,2,2) |
| 24.55 | 3.6260 | 7.8 | (2,1,1) |
| 26.82 | 3.3245 | 2.3 | (2,2,1) |
| 32.14 | 2.7849 | 100.0 | (3,2,2) |
| 32.25 | 2.7757 | 2.5 | (3,3,3) |
| 34.89 | 2.5713 | 65.2 | (1,0,-1) |
| 34.89 | 2.5713 | 32.6 | (1,-1,0) |
| 35.10 | 2.5568 | 63.9 | (3,3,2) |
| 36.58 | 2.4568 | 1.5 | (1,0,2) |
| 36.58 | 2.4568 | 3.0 | (2,1,0) |
| 40.68 | 2.2180 | 58.8 | (1,1,-1) |
| 41.18 | 2.1922 | 3.9 | (0,0,2) |
| 41.18 | 2.1922 | 7.8 | (2,0,0) |
| 41.27 | 2.1877 | 46.3 | (2,1,3) |
| 41.27 | 2.1877 | 92.5 | (3,2,1) |
| 41.44 | 2.1787 | 4.3 | (4,3,3) |
| 43.13 | 2.0974 | 12.2 | (2,2,0) |
| 43.47 | 2.0817 | 11.6 | (4,4,4) |
| 44.55 | 2.0339 | 2.9 | (1,1,3) |
| 44.55 | 2.0339 | 5.8 | (3,1,1) |
| 44.80 | 2.0231 | 15.8 | (4,4,3) |
Energy Properties
Formation Energy/atom
-0.05784
eV/atom
Energy/atom
-8.26382
eV/atom
Energy above Hull
0.0084
eV/atom
Uncorrected Energy
-8.2638
eV/atom
Volume/atom
15.89
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
16.9973
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.089130
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
0.801
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30638
Reference Citation
The crystal structure and related material properties of ThFe3 were obtained from the Materials Project database (MP-ID: mp-30638, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ThFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84044136
_cell_length_b 8.84044136
_cell_length_c 8.84044183
_cell_angle_alpha 33.81798437
_cell_angle_beta 33.81798437
_cell_angle_gamma 33.81798177
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThFe3
_chemical_formula_sum 'Th3 Fe9'
_cell_volume 190.70848121
_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
Th Th0 1 0.85882400 0.85882400 0.85882400 1.0
Th Th1 1 0.14117600 0.14117600 0.14117600 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.41968000 0.91685000 0.41968000 1.0
Fe Fe4 1 0.41968000 0.41968000 0.91685000 1.0
Fe Fe5 1 0.91685000 0.41968000 0.41968000 1.0
Fe Fe6 1 0.58032000 0.08315000 0.58032000 1.0
Fe Fe7 1 0.58032000 0.58032000 0.08315000 1.0
Fe Fe8 1 0.08315000 0.58032000 0.58032000 1.0
Fe Fe9 1 0.66743600 0.66743600 0.66743600 1.0
Fe Fe10 1 0.33256400 0.33256400 0.33256400 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
