Tl3Fe
Traditional Materials TRAMP-ID: mp-978962 · Space group: Pm-3m (#221)
Basic Information
Formula
Tl3Fe
MP-ID
mp-978962
Elements
2
Sites
4
Density
11.7048
g/cm³
Volume
94.91
ų
Cell a
4.5614
Å
Cell b
4.5614
Å
Cell c
4.5614
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.46 | 4.5614 | 13.1 | (1,0,0) |
| 27.66 | 3.2254 | 11.4 | (1,1,0) |
| 34.04 | 2.6336 | 100.0 | (1,1,1) |
| 39.51 | 2.2807 | 50.1 | (2,0,0) |
| 44.41 | 2.0399 | 6.7 | (2,1,0) |
| 48.91 | 1.8622 | 5.2 | (2,1,1) |
| 57.11 | 1.6127 | 34.5 | (2,2,0) |
| 60.93 | 1.5205 | 3.5 | (2,2,1) |
| 64.61 | 1.4425 | 2.4 | (3,1,0) |
| 68.19 | 1.3753 | 40.7 | (3,1,1) |
| 71.67 | 1.3168 | 11.7 | (2,2,2) |
| 75.09 | 1.2651 | 1.6 | (3,2,0) |
| 78.45 | 1.2191 | 2.8 | (3,2,1) |
| 85.07 | 1.1404 | 5.7 | (4,0,0) |
| 88.35 | 1.1063 | 2.2 | (4,1,0) |
Energy Properties
Formation Energy/atom
0.59987
eV/atom
Energy/atom
-3.29624
eV/atom
Energy above Hull
0.5999
eV/atom
Uncorrected Energy
-3.2962
eV/atom
Volume/atom
23.73
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
2.9551
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.031140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 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
0.441
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978962
Reference Citation
The crystal structure and related material properties of Tl3Fe were obtained from the Materials Project database (MP-ID: mp-978962, 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_Tl3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56144500
_cell_length_b 4.56144500
_cell_length_c 4.56144500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Fe
_chemical_formula_sum 'Tl3 Fe1'
_cell_volume 94.90898482
_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
Tl Tl0 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
