Navigation

HEAS Data Platform · Materials Science Database

CsSn2MoF8

Alexandria ALEX

Alex-ID: agm004909804 · Space group: P-1 (#2)

Basic Information

Formula
CsSn2MoF8
Alex-ID
agm004909804
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.80
ų
Cell a
5.5673
Å
Cell b
5.4805
Å
Cell c
8.3402
Å
α angle
87.52
°
β angle
85.65
°
γ angle
85.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn2MoF8
Cs
1.00 · 8.3%
Sn
2.00 · 16.7%
Mo
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-2.7646
eV/atom
Corrected total energy
-64.2327
eV
Raw total energy
-60.7017
eV

Electronic Structure

Indirect band gap
3.2277
eV
Direct band gap
3.4635
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9988
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

CsSnMoF6 SnF2

Computed at

2023-01-08 19:31:56.498266

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: agm004909804).

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 agm004909804
data_agm004909804
_cell_length_a     5.56732
_cell_length_b     5.48054
_cell_length_c     8.34021
_cell_angle_alpha  87.51989
_cell_angle_beta   85.65177
_cell_angle_gamma  85.53752
_cell_volume       252.79553
_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 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.48625 0.48610 0.77354 1.00000
  Sn2 Sn 0.51375 0.51390 0.22646 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  F1 F 0.22946 0.84478 0.17347 1.00000
  F2 F 0.73932 0.74638 0.07227 1.00000
  F3 F 0.85754 0.24088 0.18081 1.00000
  F4 F 0.77054 0.15522 0.82653 1.00000
  F5 F 0.26068 0.25362 0.92773 1.00000
  F6 F 0.14246 0.75912 0.81919 1.00000
  F7 F 0.64070 0.67993 0.41690 1.00000
  F8 F 0.35930 0.32007 0.58310 1.00000
Get direct link