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Ca4Bi2Cl

Alexandria ALEX

Alex-ID: agm096521708 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca4Bi2Cl
Alex-ID
agm096521708
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
249.31
ų
Cell a
4.8310
Å
Cell b
4.4137
Å
Cell c
11.6921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Bi2Cl
Ca
4.00 · 57.1%
Bi
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-1.1088
eV/atom
Corrected total energy
-24.7853
eV
Raw total energy
-24.7853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
1.4240
Total magnetisation
0.9696
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Ca5Bi3Cl Ca CaCl2

Computed at

2025-04-10 16:11:35

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: agm096521708).

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 agm096521708
data_agm096521708
_cell_length_a     4.83105
_cell_length_b     4.41365
_cell_length_c     11.69210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00263
_cell_angle_gamma  90.00000
_cell_volume       249.30565
_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 0.28571 0.50000 0.82317 1.00000
  Ca2 Ca 0.28568 0.00000 0.34955 1.00000
  Ca3 Ca 0.78559 0.00000 0.60772 1.00000
  Ca4 Ca 0.78586 0.50000 0.08674 1.00000
  Bi1 Bi 0.78571 0.00000 0.89121 1.00000
  Bi2 Bi 0.28558 0.50000 0.54857 1.00000
  Cl1 Cl 0.28588 0.50000 0.19304 1.00000
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