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SrCa2Se3

Alexandria ALEX

Alex-ID: agm020903033 · Space group: C2/m (#12)

Basic Information

Formula
SrCa2Se3
Alex-ID
agm020903033
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.02
ų
Cell a
7.4470
Å
Cell b
7.4470
Å
Cell c
7.4433
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2Se3
Sr
2.00 · 16.7%
Ca
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.0288
eV/atom
Corrected total energy
-56.6767
eV
Raw total energy
-56.6767
eV

Electronic Structure

Indirect band gap
2.2342
eV
Direct band gap
2.7179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

CaSe SrSe

Computed at

2025-04-15 04:18:22

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: agm020903033).

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 agm020903033
data_agm020903033
_cell_length_a     7.44698
_cell_length_b     7.44698
_cell_length_c     7.44331
_cell_angle_alpha  80.39826
_cell_angle_beta   99.60174
_cell_angle_gamma  60.00439
_cell_volume       337.02363
_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
  Sr1 Sr 0.66651 0.66651 0.50000 1.00000
  Sr2 Sr 0.33349 0.33349 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.83295 0.83295 0.00000 1.00000
  Ca4 Ca 0.16705 0.16705 0.00000 1.00000
  Se1 Se 0.76054 0.23946 0.75761 1.00000
  Se2 Se 0.23946 0.76054 0.24239 1.00000
  Se3 Se 0.08639 0.58776 0.75923 1.00000
  Se4 Se 0.41224 0.91361 0.75923 1.00000
  Se5 Se 0.58776 0.08639 0.24077 1.00000
  Se6 Se 0.91361 0.41224 0.24077 1.00000
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