ThFe2
Traditional Materials TRAMP-ID: mp-1062988 · Space group: I4/mmm (#139)
Basic Information
Formula
ThFe2
MP-ID
mp-1062988
Elements
2
Sites
3
Density
9.8735
g/cm³
Volume
57.81
ų
Cell a
3.5445
Å
Cell b
3.5445
Å
Cell c
5.2397
Å
α Angle
109.77
°
β Angle
109.77
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 19.29 | 4.6014 | 11.0 | (0,0,1) |
| 26.96 | 3.3076 | 100.0 | (1,0,-1) |
| 35.83 | 2.5063 | 5.3 | (1,1,-1) |
| 38.82 | 2.3195 | 38.9 | (1,0,-2) |
| 39.15 | 2.3007 | 22.1 | (0,0,2) |
| 41.01 | 2.2010 | 77.7 | (1,1,-2) |
| 51.57 | 1.7722 | 19.8 | (2,0,-1) |
| 54.11 | 1.6949 | 3.8 | (1,1,-3) |
| 55.57 | 1.6538 | 3.6 | (2,0,-2) |
| 56.32 | 1.6335 | 13.6 | (1,0,-3) |
| 59.14 | 1.5621 | 23.5 | (2,1,-2) |
| 66.38 | 1.4082 | 8.4 | (2,1,-3) |
| 66.38 | 1.4082 | 8.4 | (2,-1,1) |
| 66.61 | 1.4040 | 18.1 | (2,0,-3) |
| 72.21 | 1.3083 | 14.3 | (1,1,-4) |
| 75.93 | 1.2532 | 6.2 | (2,2,-2) |
| 77.43 | 1.2326 | 5.5 | (1,0,-4) |
| 79.22 | 1.2091 | 1.5 | (2,2,-3) |
| 79.86 | 1.2011 | 10.1 | (2,1,-4) |
| 82.27 | 1.1719 | 4.7 | (3,0,-2) |
| 83.32 | 1.1598 | 1.3 | (2,0,-4) |
| 84.16 | 1.1504 | 2.4 | (0,0,4) |
| 86.91 | 1.1209 | 1.3 | (3,-1,-1) |
| 88.73 | 1.1025 | 4.1 | (3,0,-3) |
Energy Properties
Formation Energy/atom
0.30597
eV/atom
Energy/atom
-7.81199
eV/atom
Energy above Hull
0.3828
eV/atom
Uncorrected Energy
-7.8120
eV/atom
Volume/atom
19.27
ų
c/a Ratio
1.4783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8963
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.067400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.588
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1062988
Reference Citation
The crystal structure and related material properties of ThFe2 were obtained from the Materials Project database (MP-ID: mp-1062988, 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_ThFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54446600
_cell_length_b 3.54446600
_cell_length_c 5.23969995
_cell_angle_alpha 109.76918065
_cell_angle_beta 109.76918065
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThFe2
_chemical_formula_sum 'Th1 Fe2'
_cell_volume 57.80842615
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1.0
