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CaSe3I5

Alexandria ALEX

Alex-ID: agm072468041 · Space group: P1 (#1)

Basic Information

Formula
CaSe3I5
Alex-ID
agm072468041
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
440.69
ų
Cell a
4.6724
Å
Cell b
6.3180
Å
Cell c
16.0284
Å
α angle
90.09
°
β angle
81.22
°
γ angle
70.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSe3I5
Ca
1.00 · 11.1%
Se
3.00 · 33.3%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.4150
eV/atom
Corrected total energy
-23.9591
eV
Raw total energy
-23.9591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1273_spg1

Decomposition

SeI3 Se CaI2

Computed at

2024-09-23 22:43:51.140376

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: agm072468041).

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 agm072468041
data_agm072468041
_cell_length_a     4.67238
_cell_length_b     6.31799
_cell_length_c     16.02845
_cell_angle_alpha  90.09028
_cell_angle_beta   81.22433
_cell_angle_gamma  70.71436
_cell_volume       440.69491
_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 0.96151 0.96211 0.00858 1.00000
  Se1 Se 0.09154 0.57477 0.40565 1.00000
  Se2 Se 0.59269 0.80387 0.52943 1.00000
  Se3 Se 0.43997 0.76490 0.39589 1.00000
  I1 I 0.06809 0.05350 0.62283 1.00000
  I2 I 0.97541 0.58768 0.88088 1.00000
  I3 I 0.94687 0.33251 0.13844 1.00000
  I4 I 0.47165 0.09159 0.88220 1.00000
  I5 I 0.45226 0.82907 0.13609 1.00000
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