Navigation

HEAS Data Platform · Materials Science Database

Cs2Mo(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565786 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Mo(Cl2F)2
Alex-ID
agm004565786
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.49
ų
Cell a
6.0388
Å
Cell b
7.0801
Å
Cell c
7.0801
Å
α angle
63.13
°
β angle
80.11
°
γ angle
80.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mo(Cl2F)2
Cs
2.00 · 22.2%
Mo
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-2.2499
eV/atom
Corrected total energy
-40.6500
eV
Raw total energy
-37.1190
eV

Electronic Structure

Indirect band gap
1.9331
eV
Direct band gap
2.0062
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

Cs2Mo(Cl2F)2

Computed at

2022-06-19 13:12:24.572378

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: agm004565786).

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 agm004565786
data_agm004565786
_cell_length_a     6.03883
_cell_length_b     7.08006
_cell_length_c     7.08006
_cell_angle_alpha  63.13143
_cell_angle_beta   80.11464
_cell_angle_gamma  80.11464
_cell_volume       264.49309
_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 0.17775 0.67053 0.67053 1.00000
  Cs2 Cs 0.82225 0.32947 0.32947 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.31266 0.67520 0.14443 1.00000
  Cl2 Cl 0.68734 0.85557 0.32480 1.00000
  Cl3 Cl 0.68734 0.32480 0.85557 1.00000
  Cl4 Cl 0.31266 0.14443 0.67520 1.00000
  F1 F 0.24730 0.13252 0.13252 1.00000
  F2 F 0.75270 0.86748 0.86748 1.00000
Get direct link