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Ca(In3Se4)2

Alexandria ALEX

Alex-ID: agm003700544 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ca(In3Se4)2
Alex-ID
agm003700544
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
430.93
ų
Cell a
7.5543
Å
Cell b
7.5543
Å
Cell c
7.5543
Å
α angle
90.92
°
β angle
90.92
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(In3Se4)2
Ca
1.00 · 6.7%
In
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.5561
eV/atom
Corrected total energy
-54.8857
eV
Raw total energy
-54.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

InSe In2Se3 CaSe

Computed at

2022-04-13 10:39:25.744472

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: agm003700544).

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 agm003700544
data_agm003700544
_cell_length_a     7.55426
_cell_length_b     7.55426
_cell_length_c     7.55426
_cell_angle_alpha  90.91599
_cell_angle_beta   90.91599
_cell_angle_gamma  90.91599
_cell_volume       430.93121
_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 0.61720 0.38643 0.88096 1.00000
  In2 In 0.38643 0.88096 0.61720 1.00000
  In3 In 0.88096 0.61720 0.38643 1.00000
  In4 In 0.38280 0.61357 0.11904 1.00000
  In5 In 0.61357 0.11904 0.38280 1.00000
  In6 In 0.11904 0.38280 0.61357 1.00000
  Se1 Se 0.67557 0.67557 0.67557 1.00000
  Se2 Se 0.32443 0.32443 0.32443 1.00000
  Se3 Se 0.68386 0.82915 0.16824 1.00000
  Se4 Se 0.82915 0.16824 0.68386 1.00000
  Se5 Se 0.16824 0.68386 0.82915 1.00000
  Se6 Se 0.31614 0.17085 0.83176 1.00000
  Se7 Se 0.17085 0.83176 0.31614 1.00000
  Se8 Se 0.83176 0.31614 0.17085 1.00000
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