Navigation

HEAS Data Platform · Materials Science Database

Tl4MoCl

Alexandria ALEX

Alex-ID: agm005471564 · Space group: F-43m (#216)

Basic Information

Formula
Tl4MoCl
Alex-ID
agm005471564
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
180.84
ų
Cell a
6.3475
Å
Cell b
6.3475
Å
Cell c
6.3475
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4MoCl
Tl
4.00 · 66.7%
Mo
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9825
eV/atom
Formation energy
0.5452
eV/atom
Corrected total energy
-18.2788
eV
Raw total energy
-18.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4121
Total magnetisation
4.4072
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Tl Mo TlCl

Computed at

2023-03-20 13:43:49.522023

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: agm005471564).

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 agm005471564
data_agm005471564
_cell_length_a     6.34751
_cell_length_b     6.34751
_cell_length_c     6.34751
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       180.84047
_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 0.87517 0.37494 0.37494 1.00000
  Tl2 Tl 0.37494 0.37494 0.87517 1.00000
  Tl3 Tl 0.37494 0.87517 0.37494 1.00000
  Tl4 Tl 0.37494 0.37494 0.37494 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
Get direct link