Basic Information
Formula
TlFeSe2
MP-ID
mp-9810
Elements
3
Sites
8
Density
6.4606
g/cm³
Volume
214.95
ų
Cell a
6.9761
Å
Cell b
6.9761
Å
Cell c
6.9451
Å
α Angle
63.92
°
β Angle
63.92
°
γ Angle
46.40
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 15.49 | 5.7198 | 7.8 | (1,1,1) |
| 15.74 | 5.6309 | 3.4 | (1,1,0) |
| 17.96 | 4.9396 | 4.5 | (1,0,0) |
| 20.63 | 4.3057 | 26.9 | (1,0,1) |
| 25.47 | 3.4965 | 20.7 | (1,0,-1) |
| 25.72 | 3.4636 | 22.3 | (1,1,2) |
| 26.18 | 3.4044 | 10.9 | (1,1,-1) |
| 26.62 | 3.3490 | 6.7 | (2,1,1) |
| 27.83 | 3.2054 | 18.3 | (2,2,1) |
| 28.80 | 3.0999 | 100.0 | (2,1,0) |
| 31.07 | 2.8788 | 80.7 | (1,0,2) |
| 31.28 | 2.8599 | 31.7 | (2,2,2) |
| 31.78 | 2.8154 | 1.4 | (2,2,0) |
| 32.58 | 2.7483 | 30.3 | (1,-1,0) |
| 35.84 | 2.5056 | 10.5 | (1,-1,1) |
| 36.26 | 2.4771 | 1.8 | (2,0,1) |
| 36.38 | 2.4698 | 13.7 | (2,0,0) |
| 37.37 | 2.4061 | 1.6 | (2,1,-1) |
| 37.78 | 2.3811 | 14.6 | (1,0,-2) |
| 39.00 | 2.3096 | 6.2 | (3,2,1) |
| 39.78 | 2.2658 | 6.5 | (1,1,-2) |
| 40.17 | 2.2447 | 3.3 | (3,2,2) |
| 40.44 | 2.2307 | 1.4 | (2,2,3) |
| 41.25 | 2.1887 | 4.9 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.50455
eV/atom
Energy/atom
-4.96288
eV/atom
Energy above Hull
0.0511
eV/atom
Uncorrected Energy
-4.7269
eV/atom
Volume/atom
26.87
ų
c/a Ratio
0.9956
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.4003
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.025120
μB/ų
Elastic Properties
KVRH
9.505
GPa
GVRH
3.583
GPa
Young's Modulus E
9.549
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.653
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
21.496
Lame λ
7.116
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
21.4960
Homogeneous Poisson ν
0.3330
Debye Temperature
97.2
K
Sound Velocity
835.3
m/s
Homogeneity
0.3330
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9810
Reference Citation
The crystal structure and related material properties of TlFeSe2 were obtained from the Materials Project database (MP-ID: mp-9810, 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 6.97611934
_cell_length_b 6.97611934
_cell_length_c 6.94504721
_cell_angle_alpha 63.91828562
_cell_angle_beta 63.91828562
_cell_angle_gamma 46.40107634
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlFeSe2
_chemical_formula_sum 'Tl2 Fe2 Se4'
_cell_volume 214.94868009
_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
Tl Tl0 1 0.18661500 0.18661500 0.36147700 1.0
Tl Tl1 1 0.81338500 0.81338500 0.63852300 1.0
Fe Fe2 1 0.24850700 0.75149300 0.00000000 1.0
Fe Fe3 1 0.75149300 0.24850700 0.00000000 1.0
Se Se4 1 0.46434100 0.46434100 0.29267400 1.0
Se Se5 1 0.53565900 0.53565900 0.70732600 1.0
Se Se6 1 0.83540700 0.83540700 0.08813200 1.0
Se Se7 1 0.16459300 0.16459300 0.91186800 1.0
