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Ca2Cr3(BiSe3)4

Alexandria ALEX

Alex-ID: agm009352402 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Cr3(BiSe3)4
Alex-ID
agm009352402
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
532.62
ų
Cell a
10.6980
Å
Cell b
10.6980
Å
Cell c
15.7424
Å
α angle
54.43
°
β angle
54.43
°
γ angle
21.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cr3(BiSe3)4
Ca
2.00 · 9.5%
Cr
3.00 · 14.3%
Bi
4.00 · 19.0%
Se
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.6650
eV/atom
Corrected total energy
-104.2494
eV
Raw total energy
-104.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.8305
Total magnetisation
10.0050
μB

Additional Information

Prototype ID

A2B3C4D12_22_spg12

Decomposition

Cr2Se3 CaSe Bi Bi2Se3

Computed at

2024-06-24 11:41:30.194589

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: agm009352402).

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 agm009352402
data_agm009352402
_cell_length_a     10.69797
_cell_length_b     10.69797
_cell_length_c     15.74239
_cell_angle_alpha  54.42631
_cell_angle_beta   54.42631
_cell_angle_gamma  21.52260
_cell_volume       532.62347
_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 0.75888 0.75888 0.63677 1.00000
  Ca2 Ca 0.24112 0.24112 0.36323 1.00000
  Cr1 Cr 0.79972 0.79972 0.87246 1.00000
  Cr2 Cr 0.20028 0.20028 0.12754 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.89875 0.89875 0.03683 1.00000
  Bi2 Bi 0.10125 0.10125 0.96317 1.00000
  Bi3 Bi 0.54600 0.54600 0.68184 1.00000
  Bi4 Bi 0.45400 0.45400 0.31816 1.00000
  Se1 Se 0.93752 0.93752 0.69796 1.00000
  Se2 Se 0.06248 0.06248 0.30204 1.00000
  Se3 Se 0.40786 0.40786 0.52458 1.00000
  Se4 Se 0.59214 0.59214 0.47542 1.00000
  Se5 Se 0.17259 0.17259 0.59622 1.00000
  Se6 Se 0.82741 0.82741 0.40378 1.00000
  Se7 Se 0.58576 0.58576 0.85164 1.00000
  Se8 Se 0.41424 0.41424 0.14836 1.00000
  Se9 Se 0.74010 0.74010 0.19735 1.00000
  Se10 Se 0.25990 0.25990 0.80265 1.00000
  Se11 Se 0.66511 0.66511 0.05336 1.00000
  Se12 Se 0.33489 0.33489 0.94664 1.00000
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