Basic Information
Formula
TlFeSe2
MP-ID
mp-998918
Elements
3
Sites
4
Density
6.8274
g/cm³
Volume
101.70
ų
Cell a
7.6241
Å
Cell b
7.6241
Å
Cell c
7.6241
Å
α Angle
151.34
°
β Angle
151.34
°
γ Angle
40.97
°
Space Group
I-4m2
Point Group
-42m
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 |
|---|---|---|---|
| 12.39 | 7.1419 | 12.6 | (1,1,-1) |
| 24.40 | 3.6484 | 19.1 | (1,0,0) |
| 24.94 | 3.5709 | 4.9 | (2,2,-2) |
| 30.22 | 2.9574 | 100.0 | (2,1,-1) |
| 33.59 | 2.6683 | 27.0 | (0,0,1) |
| 35.93 | 2.4996 | 22.9 | (1,1,0) |
| 37.79 | 2.3806 | 7.5 | (3,3,-3) |
| 39.57 | 2.2777 | 18.4 | (3,2,-2) |
| 48.23 | 1.8868 | 19.0 | (1,-1,1) |
| 50.00 | 1.8242 | 1.9 | (2,0,0) |
| 50.87 | 1.7949 | 1.0 | (4,3,-3) |
| 51.16 | 1.7855 | 4.8 | (4,4,-4) |
| 51.44 | 1.7764 | 25.8 | (3,3,-2) |
| 54.77 | 1.6760 | 4.4 | (1,0,1) |
| 55.05 | 1.6683 | 2.4 | (3,1,-1) |
| 57.98 | 1.5906 | 31.6 | (2,1,0) |
| 62.60 | 1.4839 | 4.5 | (4,4,-3) |
| 62.85 | 1.4787 | 7.0 | (4,2,-2) |
| 63.60 | 1.4630 | 7.7 | (5,4,-4) |
| 64.09 | 1.4530 | 9.0 | (3,2,-1) |
| 70.60 | 1.3342 | 6.0 | (0,0,2) |
| 72.95 | 1.2969 | 6.6 | (5,3,-3) |
| 77.78 | 1.2279 | 5.4 | (6,5,-5) |
| 78.68 | 1.2161 | 6.6 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.39858
eV/atom
Energy/atom
-4.85691
eV/atom
Energy above Hull
0.1571
eV/atom
Uncorrected Energy
-4.6209
eV/atom
Volume/atom
25.43
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
3.7690
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.037060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.324
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998918
Reference Citation
The crystal structure and related material properties of TlFeSe2 were obtained from the Materials Project database (MP-ID: mp-998918, 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_TlFeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62406348
_cell_length_b 7.62406348
_cell_length_c 7.62406348
_cell_angle_alpha 151.34312051
_cell_angle_beta 151.34312051
_cell_angle_gamma 40.97334942
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlFeSe2
_chemical_formula_sum 'Tl1 Fe1 Se2'
_cell_volume 101.70094477
_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 0.00000000 0.00000000 1.0
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1.0
Se Se2 1 0.64790900 0.64790900 0.00000000 1.0
Se Se3 1 0.35209100 0.35209100 0.00000000 1.0
