Basic Information
Formula
Tl(MoSe)3
MP-ID
mp-1103583
Elements
3
Sites
14
Density
6.3101
g/cm³
Volume
383.73
ų
Cell a
9.9054
Å
Cell b
9.9054
Å
Cell c
4.5160
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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 |
|---|---|---|---|
| 10.31 | 8.5783 | 100.0 | (1,0,-1,0) |
| 17.91 | 4.9527 | 38.5 | (2,-1,-1,0) |
| 20.71 | 4.2892 | 17.2 | (2,0,-2,0) |
| 22.25 | 3.9961 | 70.0 | (1,0,-1,1) |
| 26.71 | 3.3370 | 17.7 | (2,-1,-1,1) |
| 27.51 | 3.2423 | 42.5 | (3,-1,-2,0) |
| 28.70 | 3.1100 | 17.6 | (2,0,-2,1) |
| 31.28 | 2.8594 | 10.6 | (3,-3,0,0) |
| 31.28 | 2.8594 | 21.1 | (3,0,-3,0) |
| 34.04 | 2.6338 | 35.8 | (3,-1,-2,1) |
| 37.22 | 2.4159 | 2.6 | (3,0,-3,1) |
| 37.81 | 2.3792 | 13.1 | (4,-1,-3,0) |
| 37.81 | 2.3792 | 6.6 | (3,1,-4,0) |
| 39.93 | 2.2580 | 36.2 | (0,0,0,2) |
| 41.35 | 2.1836 | 6.1 | (1,0,-1,2) |
| 41.59 | 2.1713 | 52.5 | (4,-2,-2,1) |
| 42.14 | 2.1446 | 1.5 | (4,0,-4,0) |
| 42.97 | 2.1049 | 94.2 | (4,-1,-3,1) |
| 44.08 | 2.0545 | 8.1 | (2,-1,-1,2) |
| 45.39 | 1.9980 | 4.5 | (2,0,-2,2) |
| 46.12 | 1.9680 | 12.8 | (5,-2,-3,0) |
| 46.12 | 1.9680 | 6.4 | (3,2,-5,0) |
| 46.90 | 1.9372 | 5.2 | (4,0,-4,1) |
| 48.64 | 1.8719 | 4.3 | (5,-1,-4,0) |
Energy Properties
Formation Energy/atom
-0.53911
eV/atom
Energy/atom
-25.44339
eV/atom
Energy above Hull
0.0418
eV/atom
Uncorrected Energy
-6.9280
eV/atom
Volume/atom
27.41
ų
c/a Ratio
0.4559
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.552
Family
Mo-rich Multi-Component
Matrix Element
Mo · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103583
Reference Citation
The crystal structure and related material properties of Tl(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1103583, 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_Tl(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90537219
_cell_length_b 9.90537219
_cell_length_c 4.51596800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(MoSe)3
_chemical_formula_sum 'Tl2 Mo6 Se6'
_cell_volume 383.72763672
_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 0.33333300 0.66666700 0.75000000 1.0
Tl Tl1 1 0.66666700 0.33333300 0.25000000 1.0
Mo Mo2 1 0.97874200 0.83479800 0.75000000 1.0
Mo Mo3 1 0.85605600 0.02125800 0.75000000 1.0
Mo Mo4 1 0.16520200 0.14394400 0.75000000 1.0
Mo Mo5 1 0.02125800 0.16520200 0.25000000 1.0
Mo Mo6 1 0.14394400 0.97874200 0.25000000 1.0
Mo Mo7 1 0.83479800 0.85605600 0.25000000 1.0
Se Se8 1 0.28365500 0.95718000 0.75000000 1.0
Se Se9 1 0.67352500 0.71634500 0.75000000 1.0
Se Se10 1 0.04282000 0.32647500 0.75000000 1.0
Se Se11 1 0.71634500 0.04282000 0.25000000 1.0
Se Se12 1 0.32647500 0.28365500 0.25000000 1.0
Se Se13 1 0.95718000 0.67352500 0.25000000 1.0
