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Mg5CdBi3

Alexandria ALEX

Alex-ID: agm003563554 · Space group: C2/m (#12)

Basic Information

Formula
Mg5CdBi3
Alex-ID
agm003563554
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.46
ų
Cell a
7.7432
Å
Cell b
7.7432
Å
Cell c
11.0054
Å
α angle
73.55
°
β angle
73.55
°
γ angle
68.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5CdBi3
Mg
10.00 · 55.6%
Cd
2.00 · 11.1%
Bi
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2338
eV/atom
Formation energy
0.0480
eV/atom
Corrected total energy
-40.2147
eV
Raw total energy
-40.2147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.8069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_238_spg12

Decomposition

MgCd3 MgCd Mg3Bi2

Computed at

2022-03-25 01:14:31.619260

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: agm003563554).

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 agm003563554
data_agm003563554
_cell_length_a     7.74318
_cell_length_b     7.74318
_cell_length_c     11.00536
_cell_angle_alpha  73.55234
_cell_angle_beta   73.55234
_cell_angle_gamma  68.12460
_cell_volume       575.46026
_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
  Mg1 Mg 0.91757 0.28659 0.24136 1.00000
  Mg2 Mg 0.32605 0.67395 0.00000 1.00000
  Mg3 Mg 0.75523 0.75523 0.02382 1.00000
  Mg4 Mg 0.40863 0.40863 0.41236 1.00000
  Mg5 Mg 0.59137 0.59137 0.58764 1.00000
  Mg6 Mg 0.24477 0.24477 0.97618 1.00000
  Mg7 Mg 0.28659 0.91757 0.24136 1.00000
  Mg8 Mg 0.67395 0.32605 0.00000 1.00000
  Mg9 Mg 0.08243 0.71341 0.75864 1.00000
  Mg10 Mg 0.71341 0.08243 0.75864 1.00000
  Cd1 Cd 0.11538 0.11538 0.69733 1.00000
  Cd2 Cd 0.88462 0.88462 0.30267 1.00000
  Bi1 Bi 0.67692 0.67692 0.79813 1.00000
  Bi2 Bi 0.65321 0.65321 0.30645 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
  Bi5 Bi 0.32308 0.32308 0.20187 1.00000
  Bi6 Bi 0.34679 0.34679 0.69355 1.00000
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