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Ca4BiHS2

Alexandria ALEX

Alex-ID: agm007489303 · Space group: Cmcm (#63)

Basic Information

Formula
Ca4BiHS2
Alex-ID
agm007489303
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
392.58
ų
Cell a
7.0804
Å
Cell b
7.0804
Å
Cell c
13.7580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4BiHS2
Ca
8.00 · 50.0%
Bi
2.00 · 12.5%
H
2.00 · 12.5%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.6259
eV/atom
Corrected total energy
-72.7823
eV
Raw total energy
-70.1284
eV

Electronic Structure

Indirect band gap
0.3338
eV
Direct band gap
0.3338
eV
DOS at Fermi level
1.0079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Ca2BiH CaS

Computed at

2024-05-04 05:30:19.292570

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: agm007489303).

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 agm007489303
data_agm007489303
_cell_length_a     7.08042
_cell_length_b     7.08042
_cell_length_c     13.75797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.30681
_cell_volume       392.57608
_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 0.23386 0.76614 0.12172 1.00000
  Ca2 Ca 0.76614 0.23386 0.62172 1.00000
  Ca3 Ca 0.76614 0.23386 0.87828 1.00000
  Ca4 Ca 0.23386 0.76614 0.37828 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Ca6 Ca 0.50000 0.50000 0.00000 1.00000
  Ca7 Ca 0.07204 0.92796 0.75000 1.00000
  Ca8 Ca 0.92796 0.07204 0.25000 1.00000
  Bi1 Bi 0.39338 0.60662 0.75000 1.00000
  Bi2 Bi 0.60662 0.39338 0.25000 1.00000
  H1 H 0.65830 0.34170 0.75000 1.00000
  H2 H 0.34170 0.65830 0.25000 1.00000
  S1 S 0.13329 0.86671 0.55487 1.00000
  S2 S 0.86671 0.13329 0.05487 1.00000
  S3 S 0.86671 0.13329 0.44513 1.00000
  S4 S 0.13329 0.86671 0.94513 1.00000
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