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Ca8Al4Bi

Alexandria ALEX

Alex-ID: agm098114151 · Space group: Pm (#6)

Basic Information

Formula
Ca8Al4Bi
Alex-ID
agm098114151
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
410.83
ų
Cell a
4.2215
Å
Cell b
10.3736
Å
Cell c
11.0984
Å
α angle
57.70
°
β angle
89.94
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Al4Bi
Ca
8.00 · 61.5%
Al
4.00 · 30.8%
Bi
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-37.2983
eV
Raw total energy
-37.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Ca2Bi Ca8Al3 CaAl2

Computed at

2025-06-02 03:50:54

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: agm098114151).

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 agm098114151
data_agm098114151
_cell_length_a     4.22154
_cell_length_b     10.37361
_cell_length_c     11.09843
_cell_angle_alpha  57.70132
_cell_angle_beta   89.94256
_cell_angle_gamma  89.98287
_cell_volume       410.82780
_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 0.65336 0.36811 0.89316 1.00000
  Ca2 Ca 0.15433 0.72276 0.25322 1.00000
  Ca3 Ca 0.15329 0.70504 0.62518 1.00000
  Ca4 Ca 0.65208 0.95690 0.68910 1.00000
  Ca5 Ca 0.65344 0.00005 0.30320 1.00000
  Ca6 Ca 0.65300 0.34549 0.36864 1.00000
  Ca7 Ca 0.15314 0.25891 0.68952 1.00000
  Ca8 Ca 0.65879 0.61139 0.01514 1.00000
  Al1 Al 0.15373 0.10966 0.05259 1.00000
  Al2 Al 0.15436 0.30311 0.15994 1.00000
  Al3 Al 0.65358 0.54897 0.52055 1.00000
  Al4 Al 0.15293 0.09078 0.45560 1.00000
  Bi1 Bi 0.65398 0.97882 0.97416 1.00000
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