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Tl3Mo

Alexandria ALEX

Alex-ID: agm005492330 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tl3Mo
Alex-ID
agm005492330
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
193.82
ų
Cell a
6.1713
Å
Cell b
6.1713
Å
Cell c
5.8763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Mo
Tl
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8010
eV/atom
Formation energy
0.8010
eV/atom
Corrected total energy
-29.4521
eV
Raw total energy
-29.4521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7193
Total magnetisation
4.0736
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Mo Tl

Computed at

2023-03-19 02:30:24.204687

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: agm005492330).

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 agm005492330
data_agm005492330
_cell_length_a     6.17132
_cell_length_b     6.17132
_cell_length_c     5.87626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.81537
_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 0.83064 0.66129 0.25000 1.00000
  Tl2 Tl 0.33871 0.16936 0.25000 1.00000
  Tl3 Tl 0.83064 0.16936 0.25000 1.00000
  Tl4 Tl 0.16936 0.33871 0.75000 1.00000
  Tl5 Tl 0.66129 0.83064 0.75000 1.00000
  Tl6 Tl 0.16936 0.83064 0.75000 1.00000
  Mo1 Mo 0.33333 0.66667 0.25000 1.00000
  Mo2 Mo 0.66667 0.33333 0.75000 1.00000
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