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Tl3Mo2

Alexandria ALEX

Alex-ID: agm005507399 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl3Mo2
Alex-ID
agm005507399
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
243.83
ų
Cell a
12.4295
Å
Cell b
10.1048
Å
Cell c
7.6036
Å
α angle
87.98
°
β angle
54.34
°
γ angle
37.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Mo2
Tl
6.00 · 60.0%
Mo
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5437
eV/atom
Formation energy
0.5437
eV/atom
Corrected total energy
-52.0849
eV
Raw total energy
-52.0849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
6.5183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_920_spg43

Decomposition

Mo Tl

Computed at

2023-03-20 11:53:13.350746

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507399).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005507399
data_agm005507399
_cell_length_a     12.42951
_cell_length_b     10.10477
_cell_length_c     7.60357
_cell_angle_alpha  87.97570
_cell_angle_beta   54.33684
_cell_angle_gamma  37.68746
_cell_volume       243.82941
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.67782 0.04160 0.11450 1.00000
  Tl2 Tl 0.16608 0.11450 0.04160 1.00000
  Tl3 Tl 0.13550 0.08392 0.57218 1.00000
  Tl4 Tl 0.20840 0.57218 0.08392 1.00000
  Tl5 Tl 0.85994 0.64006 0.64006 1.00000
  Tl6 Tl 0.60994 0.39006 0.39006 1.00000
  Mo1 Mo 0.43434 0.53054 0.17330 1.00000
  Mo2 Mo 0.86182 0.17330 0.53054 1.00000
  Mo3 Mo 0.07670 0.38818 0.81566 1.00000
  Mo4 Mo 0.71946 0.81566 0.38818 1.00000
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