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Tl4Mo3

Alexandria ALEX

Alex-ID: agm005486237 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl4Mo3
Alex-ID
agm005486237
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.89
ų
Cell a
15.6949
Å
Cell b
15.6949
Å
Cell c
15.6949
Å
α angle
168.34
°
β angle
168.34
°
γ angle
16.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Mo3
Tl
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.6439
eV/atom
Formation energy
0.6439
eV/atom
Corrected total energy
-37.4509
eV
Raw total energy
-37.4509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.9662
Total magnetisation
1.4690
μB

Additional Information

Prototype ID

A3B4_132_spg139

Decomposition

Mo Tl

Computed at

2023-03-20 11:14:41.931133

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: agm005486237).

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 agm005486237
data_agm005486237
_cell_length_a     15.69494
_cell_length_b     15.69494
_cell_length_c     15.69494
_cell_angle_alpha  168.34082
_cell_angle_beta   168.34082
_cell_angle_gamma  16.51728
_cell_volume       157.88600
_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 0.84194 0.84194 0.00000 1.00000
  Tl2 Tl 0.15806 0.15806 0.00000 1.00000
  Tl3 Tl 0.56572 0.56572 0.00000 1.00000
  Tl4 Tl 0.43428 0.43428 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.72911 0.72911 0.00000 1.00000
  Mo3 Mo 0.27089 0.27089 0.00000 1.00000
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