Th2Fe17
Traditional Materials TRAMP-ID: mp-843 · Space group: R-3m (#166)
Basic Information
Formula
Th2Fe17
MP-ID
mp-843
Elements
2
Sites
19
Density
8.7848
g/cm³
Volume
267.18
ų
Cell a
6.4940
Å
Cell b
6.4939
Å
Cell c
6.4944
Å
α Angle
82.36
°
β Angle
82.36
°
γ Angle
82.36
°
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 |
|---|---|---|---|
| 13.85 | 6.3923 | 5.0 | (0,0,1) |
| 13.85 | 6.3918 | 4.9 | (1,0,0) |
| 13.85 | 6.3918 | 4.9 | (0,1,0) |
| 18.44 | 4.8109 | 6.1 | (1,0,1) |
| 18.44 | 4.8109 | 6.1 | (0,1,1) |
| 18.44 | 4.8108 | 6.0 | (1,1,0) |
| 20.77 | 4.2760 | 18.4 | (1,0,-1) |
| 20.77 | 4.2759 | 18.4 | (0,1,-1) |
| 20.77 | 4.2757 | 18.4 | (1,-1,0) |
| 21.06 | 4.2185 | 22.0 | (1,1,1) |
| 25.06 | 3.5541 | 11.2 | (1,1,-1) |
| 25.06 | 3.5540 | 11.2 | (1,-1,-1) |
| 25.06 | 3.5540 | 11.2 | (1,-1,1) |
| 27.92 | 3.1961 | 9.1 | (0,0,2) |
| 27.92 | 3.1959 | 9.1 | (2,0,0) |
| 27.92 | 3.1959 | 9.1 | (0,2,0) |
| 29.75 | 3.0031 | 63.0 | (1,0,2) |
| 29.75 | 3.0030 | 63.0 | (2,1,0) |
| 29.75 | 3.0030 | 63.0 | (1,2,0) |
| 30.73 | 2.9096 | 12.3 | (1,1,2) |
| 30.73 | 2.9095 | 12.2 | (2,1,1) |
| 30.73 | 2.9095 | 12.2 | (1,2,1) |
| 32.77 | 2.7333 | 5.1 | (1,0,-2) |
| 32.77 | 2.7333 | 5.1 | (0,1,-2) |
Energy Properties
Formation Energy/atom
-0.01792
eV/atom
Energy/atom
-8.37676
eV/atom
Energy above Hull
0.0163
eV/atom
Uncorrected Energy
-20.6147
eV/atom
Volume/atom
14.06
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
42.2191
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.158020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.895
Element Family
N/A
Solute Fraction
0.105
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.765
Family
Fe-rich Alloy
Matrix Element
Fe · 0.895
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-843
Reference Citation
The crystal structure and related material properties of Th2Fe17 were obtained from the Materials Project database (MP-ID: mp-843, 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_Th2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49395115
_cell_length_b 6.49389812
_cell_length_c 6.49439585
_cell_angle_alpha 82.36023423
_cell_angle_beta 82.36043079
_cell_angle_gamma 82.35886067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Fe17
_chemical_formula_sum 'Th2 Fe17'
_cell_volume 267.17567494
_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 0.33797443 0.33797822 0.33805201 1.0
Th Th1 1 0.66202557 0.66202178 0.66194799 1.0
Fe Fe2 1 0.09413971 0.09414075 0.09420049 1.0
Fe Fe3 1 0.90586029 0.90585925 0.90579951 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.29178317 0.70822272 -0.00000168 1.0
Fe Fe8 1 0.00000077 0.29173761 0.70818964 1.0
Fe Fe9 1 0.70825785 -0.00000071 0.29180943 1.0
Fe Fe10 1 0.70821683 0.29177728 0.00000168 1.0
Fe Fe11 1 -0.00000077 0.70826239 0.29181036 1.0
Fe Fe12 1 0.29174215 0.00000071 0.70819057 1.0
Fe Fe13 1 0.66132906 0.15694912 0.66122237 1.0
Fe Fe14 1 0.66127523 0.66128092 0.15696786 1.0
Fe Fe15 1 0.15695170 0.66133472 0.66122142 1.0
Fe Fe16 1 0.84304830 0.33866528 0.33877858 1.0
Fe Fe17 1 0.33867094 0.84305088 0.33877763 1.0
Fe Fe18 1 0.33872477 0.33871908 0.84303214 1.0
