Tm2Fe17
Traditional Materials TRAMP-ID: mp-30640 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tm2Fe17
MP-ID
mp-30640
Elements
2
Sites
38
Density
8.4628
g/cm³
Volume
505.15
ų
Cell a
8.4046
Å
Cell b
8.4046
Å
Cell c
8.2577
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 16.23 | 5.4603 | 3.9 | (1,0,-1,1) |
| 21.14 | 4.2023 | 5.3 | (2,-1,-1,0) |
| 21.52 | 4.1288 | 2.9 | (0,0,0,2) |
| 24.79 | 3.5913 | 4.1 | (1,0,-1,2) |
| 26.77 | 3.3302 | 8.8 | (2,0,-2,1) |
| 30.35 | 2.9452 | 42.3 | (2,-1,-1,2) |
| 32.80 | 2.7301 | 5.2 | (2,0,-2,2) |
| 34.36 | 2.6100 | 9.2 | (3,-1,-2,1) |
| 34.85 | 2.5746 | 8.4 | (1,0,-1,3) |
| 37.05 | 2.4262 | 42.6 | (3,0,-3,0) |
| 39.36 | 2.2894 | 6.4 | (3,-1,-2,2) |
| 41.12 | 2.1953 | 28.1 | (2,0,-2,3) |
| 43.05 | 2.1012 | 55.9 | (4,-2,-2,0) |
| 43.25 | 2.0918 | 100.0 | (3,0,-3,2) |
| 43.86 | 2.0644 | 30.3 | (0,0,0,4) |
| 45.68 | 1.9861 | 1.9 | (1,0,-1,4) |
| 46.68 | 1.9458 | 14.9 | (3,-1,-2,3) |
| 48.62 | 1.8726 | 14.0 | (4,-2,-2,2) |
| 50.85 | 1.7956 | 3.0 | (2,0,-2,4) |
| 51.42 | 1.7770 | 1.1 | (4,0,-4,1) |
| 55.66 | 1.6512 | 3.3 | (3,-1,-2,4) |
| 56.20 | 1.6367 | 6.0 | (5,-2,-3,1) |
| 56.53 | 1.6279 | 2.3 | (4,-1,-3,3) |
| 57.20 | 1.6106 | 2.0 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
-0.02227
eV/atom
Energy/atom
-8.07256
eV/atom
Energy above Hull
0.0251
eV/atom
Uncorrected Energy
-8.0726
eV/atom
Volume/atom
13.29
ų
c/a Ratio
0.9825
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
74.9820
μB
Mag. Ordering
FiM
Mag. Sites
38
Magnetization/Volume
0.148440
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
0.759
Family
Fe-rich Alloy
Matrix Element
Fe · 0.895
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30640
Reference Citation
The crystal structure and related material properties of Tm2Fe17 were obtained from the Materials Project database (MP-ID: mp-30640, 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_Tm2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40459408
_cell_length_b 8.40459408
_cell_length_c 8.25765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Fe17
_chemical_formula_sum 'Tm4 Fe34'
_cell_volume 505.15038834
_cell_formula_units_Z 2
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
Tm Tm0 1 0.00000000 0.00000000 0.25000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.75000000 1.0
Tm Tm2 1 0.33333300 0.66666700 0.75000000 1.0
Tm Tm3 1 0.66666700 0.33333300 0.25000000 1.0
Fe Fe4 1 0.33333300 0.66666700 0.10681200 1.0
Fe Fe5 1 0.66666700 0.33333300 0.60681200 1.0
Fe Fe6 1 0.66666700 0.33333300 0.89318800 1.0
Fe Fe7 1 0.33333300 0.66666700 0.39318800 1.0
Fe Fe8 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe13 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe14 1 0.32921200 0.96414000 0.25000000 1.0
Fe Fe15 1 0.36507200 0.32921200 0.75000000 1.0
Fe Fe16 1 0.96414000 0.63492800 0.75000000 1.0
Fe Fe17 1 0.03586000 0.36507200 0.25000000 1.0
Fe Fe18 1 0.63492800 0.67078800 0.25000000 1.0
Fe Fe19 1 0.36507200 0.03586000 0.75000000 1.0
Fe Fe20 1 0.67078800 0.63492800 0.75000000 1.0
Fe Fe21 1 0.67078800 0.03586000 0.75000000 1.0
Fe Fe22 1 0.96414000 0.32921200 0.75000000 1.0
Fe Fe23 1 0.03586000 0.67078800 0.25000000 1.0
Fe Fe24 1 0.63492800 0.96414000 0.25000000 1.0
Fe Fe25 1 0.32921200 0.36507200 0.25000000 1.0
Fe Fe26 1 0.16566100 0.33132300 0.98559100 1.0
Fe Fe27 1 0.83433900 0.16566100 0.48559100 1.0
Fe Fe28 1 0.33132300 0.16566100 0.48559100 1.0
Fe Fe29 1 0.66867700 0.83433900 0.98559100 1.0
Fe Fe30 1 0.16566100 0.83433900 0.98559100 1.0
Fe Fe31 1 0.83433900 0.66867700 0.01440900 1.0
Fe Fe32 1 0.83433900 0.16566100 0.01440900 1.0
Fe Fe33 1 0.83433900 0.66867700 0.48559100 1.0
Fe Fe34 1 0.33132300 0.16566100 0.01440900 1.0
Fe Fe35 1 0.66867700 0.83433900 0.51440900 1.0
Fe Fe36 1 0.16566100 0.33132300 0.51440900 1.0
Fe Fe37 1 0.16566100 0.83433900 0.51440900 1.0
