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SrCa2Se3

Alexandria ALEX

Alex-ID: agm005646410 · Space group: Immm (#71)

Basic Information

Formula
SrCa2Se3
Alex-ID
agm005646410
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.73
ų
Cell a
4.2925
Å
Cell b
6.1000
Å
Cell c
7.4453
Å
α angle
114.18
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2Se3
Sr
1.00 · 16.7%
Ca
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.0261
eV/atom
Corrected total energy
-28.3219
eV
Raw total energy
-28.3219
eV

Electronic Structure

Indirect band gap
2.1171
eV
Direct band gap
2.7861
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

CaSe SrSe

Computed at

2023-08-07 06:28:50.612997

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: agm005646410).

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 agm005646410
data_agm005646410
_cell_length_a     4.29249
_cell_length_b     6.10002
_cell_length_c     7.44530
_cell_angle_alpha  114.18318
_cell_angle_beta   106.75429
_cell_angle_gamma  90.00000
_cell_volume       168.72824
_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 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.66645 0.16645 0.33290 1.00000
  Ca2 Ca 0.33355 0.83355 0.66710 1.00000
  Se1 Se 0.32589 0.32589 0.65177 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.67411 0.67411 0.34823 1.00000
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