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Ca3MgBi3

Alexandria ALEX

Alex-ID: agm003545693 · Space group: C2/m (#12)

Basic Information

Formula
Ca3MgBi3
Alex-ID
agm003545693
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
486.65
ų
Cell a
7.8296
Å
Cell b
7.8296
Å
Cell c
8.4237
Å
α angle
92.27
°
β angle
92.27
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgBi3
Ca
6.00 · 42.9%
Mg
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.5523
eV/atom
Corrected total energy
-46.2189
eV
Raw total energy
-46.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
7.0492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_302_spg12

Decomposition

Ca11Bi10 Ca2MgBi2 Ca(MgBi)2

Computed at

2022-04-03 02:58:24.004412

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: agm003545693).

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 agm003545693
data_agm003545693
_cell_length_a     7.82958
_cell_length_b     7.82958
_cell_length_c     8.42371
_cell_angle_alpha  92.26935
_cell_angle_beta   92.26935
_cell_angle_gamma  109.15926
_cell_volume       486.64986
_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 0.58232 0.58232 0.32157 1.00000
  Ca2 Ca 0.16630 0.83370 0.50000 1.00000
  Ca3 Ca 0.83370 0.16630 0.50000 1.00000
  Ca4 Ca 0.22034 0.77966 0.00000 1.00000
  Ca5 Ca 0.77966 0.22034 0.00000 1.00000
  Ca6 Ca 0.41768 0.41768 0.67843 1.00000
  Mg1 Mg 0.79230 0.79230 0.89336 1.00000
  Mg2 Mg 0.20770 0.20770 0.10664 1.00000
  Bi1 Bi 0.90014 0.90014 0.22091 1.00000
  Bi2 Bi 0.86548 0.51058 0.71929 1.00000
  Bi3 Bi 0.51058 0.86548 0.71929 1.00000
  Bi4 Bi 0.13452 0.48942 0.28071 1.00000
  Bi5 Bi 0.48942 0.13452 0.28071 1.00000
  Bi6 Bi 0.09986 0.09986 0.77909 1.00000
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