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Tl2MoCl5O

Alexandria ALEX

Alex-ID: agm005167634 · Space group: I4mm (#107)

Basic Information

Formula
Tl2MoCl5O
Alex-ID
agm005167634
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
252.44
ų
Cell a
7.0488
Å
Cell b
7.0488
Å
Cell c
7.0488
Å
α angle
92.34
°
β angle
118.66
°
γ angle
118.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2MoCl5O
Tl
2.00 · 22.2%
Mo
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.4400
eV/atom
Corrected total energy
-39.7514
eV
Raw total energy
-35.5181
eV

Electronic Structure

Indirect band gap
2.3750
eV
Direct band gap
2.4750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9541
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

TlMoCl6 Tl2Cl3 Tl2MoCl6 MoO2

Computed at

2023-01-17 17:28:23.598076

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: agm005167634).

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 agm005167634
data_agm005167634
_cell_length_a     7.04883
_cell_length_b     7.04883
_cell_length_c     7.04883
_cell_angle_alpha  92.33888
_cell_angle_beta   118.65896
_cell_angle_gamma  118.65896
_cell_volume       252.44104
_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 0.50000 0.23450 0.73450 1.00000
  Tl2 Tl 0.50000 0.73450 0.23450 1.00000
  Mo1 Mo 1.00000 0.98129 0.98129 1.00000
  Cl1 Cl 0.47761 0.24024 0.24024 1.00000
  Cl2 Cl 0.52239 0.76263 0.76263 1.00000
  Cl3 Cl 0.00000 0.76263 0.24024 1.00000
  Cl4 Cl 0.00000 0.24024 0.76263 1.00000
  Cl5 Cl 1.00000 0.23926 0.23926 1.00000
  O1 O 0.00000 0.80474 0.80474 1.00000
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