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Ca(InSe2)2

Alexandria ALEX

Alex-ID: agm096207430 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca(InSe2)2
Alex-ID
agm096207430
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
194.86
ų
Cell a
6.8638
Å
Cell b
4.0343
Å
Cell c
7.0372
Å
α angle
90.00
°
β angle
90.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(InSe2)2
Ca
1.00 · 14.3%
In
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.8950
eV/atom
Corrected total energy
-27.7686
eV
Raw total energy
-27.7686
eV

Electronic Structure

Indirect band gap
1.1493
eV
Direct band gap
1.1526
eV
DOS at Fermi level
-0.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

In2Se3 CaSe

Computed at

2025-04-10 15:06:01

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: agm096207430).

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 agm096207430
data_agm096207430
_cell_length_a     6.86382
_cell_length_b     4.03435
_cell_length_c     7.03721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.33822
_cell_angle_gamma  90.00000
_cell_volume       194.86418
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.83233 0.50000 0.26053 1.00000
  Se2 Se 0.32814 0.00000 0.28794 1.00000
  Se3 Se 0.67186 0.00000 0.71206 1.00000
  Se4 Se 0.16767 0.50000 0.73947 1.00000
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