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Cs2MoCl

Alexandria ALEX

Alex-ID: agm005493566 · Space group: I-42d (#122)

Basic Information

Formula
Cs2MoCl
Alex-ID
agm005493566
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
494.05
ų
Cell a
8.6357
Å
Cell b
8.6357
Å
Cell c
8.6357
Å
α angle
111.45
°
β angle
111.45
°
γ angle
105.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MoCl
Cs
4.00 · 50.0%
Mo
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3273
eV/atom
Formation energy
0.1966
eV/atom
Corrected total energy
-26.0225
eV
Raw total energy
-26.0225
eV

Electronic Structure

Indirect band gap
0.2997
eV
Direct band gap
0.6343
eV
DOS at Fermi level
0.0293
Total magnetisation
10.0010
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Cs Mo CsCl

Computed at

2023-03-18 18:06:06.130921

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: agm005493566).

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 agm005493566
data_agm005493566
_cell_length_a     8.63567
_cell_length_b     8.63567
_cell_length_c     8.63567
_cell_angle_alpha  111.45466
_cell_angle_beta   111.45466
_cell_angle_gamma  105.57327
_cell_volume       494.04793
_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
  Cs1 Cs 0.81695 0.37500 0.94195 1.00000
  Cs2 Cs 0.43305 0.87500 0.05805 1.00000
  Cs3 Cs 0.12500 0.18305 0.55805 1.00000
  Cs4 Cs 0.62500 0.56695 0.44195 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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