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Cs3Er2SnSe6

Alexandria ALEX

Alex-ID: agm004635173 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Er2SnSe6
Alex-ID
agm004635173
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.38
ų
Cell a
7.3891
Å
Cell b
7.3891
Å
Cell c
8.6963
Å
α angle
98.12
°
β angle
98.12
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Er2SnSe6
Cs
3.00 · 25.0%
Er
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.3619
eV/atom
Corrected total energy
-52.9847
eV
Raw total energy
-52.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

CsErSnSe3 CsErSe2 Cs2SnSe3

Computed at

2022-07-02 07:05:03.019570

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: agm004635173).

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 agm004635173
data_agm004635173
_cell_length_a     7.38909
_cell_length_b     7.38909
_cell_length_c     8.69635
_cell_angle_alpha  98.12046
_cell_angle_beta   98.12046
_cell_angle_gamma  120.01450
_cell_volume       394.38113
_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 0.16525 0.83475 0.50000 1.00000
  Cs2 Cs 0.83475 0.16525 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33310 0.66690 0.00000 1.00000
  Er2 Er 0.66690 0.33310 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93868 0.60110 0.81600 1.00000
  Se2 Se 0.72354 0.72354 0.18349 1.00000
  Se3 Se 0.06132 0.39890 0.18400 1.00000
  Se4 Se 0.60110 0.93868 0.81600 1.00000
  Se5 Se 0.27646 0.27646 0.81651 1.00000
  Se6 Se 0.39890 0.06132 0.18400 1.00000
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