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CsSrSe2

Alexandria ALEX

Alex-ID: agm002355136 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsSrSe2
Alex-ID
agm002355136
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
310.84
ų
Cell a
4.6768
Å
Cell b
4.6768
Å
Cell c
16.4099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrSe2
Cs
2.00 · 25.0%
Sr
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-1.2686
eV/atom
Corrected total energy
-29.2028
eV
Raw total energy
-29.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4762
Total magnetisation
1.5915
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

SrSe CsSe

Computed at

2019-02-07 14:04:51

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: agm002355136).

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 agm002355136
data_agm002355136
_cell_length_a     4.67679
_cell_length_b     4.67679
_cell_length_c     16.40994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.83793
_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 0.66667 0.33333 0.74979 1.00000
  Cs2 Cs 0.33333 0.66667 0.25021 1.00000
  Sr1 Sr 0.00000 0.00000 0.99999 1.00000
  Sr2 Sr 0.00000 0.00000 0.50002 1.00000
  Se1 Se 0.66667 0.33333 0.40297 1.00000
  Se2 Se 0.33333 0.66667 0.90282 1.00000
  Se3 Se 0.33333 0.66667 0.59704 1.00000
  Se4 Se 0.66667 0.33333 0.09718 1.00000
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