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CsMg3Bi2

Alexandria ALEX

Alex-ID: agm005809125 · Space group: C2/m (#12)

Basic Information

Formula
CsMg3Bi2
Alex-ID
agm005809125
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.72
ų
Cell a
4.7346
Å
Cell b
9.7839
Å
Cell c
11.1788
Å
α angle
57.08
°
β angle
77.77
°
γ angle
76.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg3Bi2
Cs
2.00 · 16.7%
Mg
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.3088
eV/atom
Corrected total energy
-30.5105
eV
Raw total energy
-30.5105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2165
eV
DOS at Fermi level
2.2033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

CsMgBi CsMg4Bi3 Mg

Computed at

2023-08-22 15:06:20.203858

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: agm005809125).

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 agm005809125
data_agm005809125
_cell_length_a     4.73461
_cell_length_b     9.78386
_cell_length_c     11.17881
_cell_angle_alpha  57.08100
_cell_angle_beta   77.77407
_cell_angle_gamma  75.99774
_cell_volume       419.72039
_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
  Cs1 Cs 0.85669 0.23289 0.05373 1.00000
  Cs2 Cs 0.14331 0.76711 0.94627 1.00000
  Mg1 Mg 0.42138 0.52835 0.62889 1.00000
  Mg2 Mg 0.04124 0.31207 0.60545 1.00000
  Mg3 Mg 0.67728 0.08736 0.55808 1.00000
  Mg4 Mg 0.32272 0.91264 0.44192 1.00000
  Mg5 Mg 0.95876 0.68793 0.39455 1.00000
  Mg6 Mg 0.57862 0.47165 0.37111 1.00000
  Bi1 Bi 0.51957 0.16436 0.79649 1.00000
  Bi2 Bi 0.48043 0.83564 0.20351 1.00000
  Bi3 Bi 0.80559 0.72958 0.65924 1.00000
  Bi4 Bi 0.19441 0.27042 0.34076 1.00000
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