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Ca2Mg3Bi4

Alexandria ALEX

Alex-ID: agm005662199 · Space group: Cmce (#64)

Basic Information

Formula
Ca2Mg3Bi4
Alex-ID
agm005662199
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
524.39
ų
Cell a
6.8935
Å
Cell b
8.9803
Å
Cell c
9.1452
Å
α angle
90.00
°
β angle
112.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg3Bi4
Ca
4.00 · 22.2%
Mg
6.00 · 33.3%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.4708
eV/atom
Corrected total energy
-57.0973
eV
Raw total energy
-57.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.6289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ca(MgBi)2 CaBi2

Computed at

2023-06-27 10:16:22.397685

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: agm005662199).

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 agm005662199
data_agm005662199
_cell_length_a     6.89349
_cell_length_b     8.98027
_cell_length_c     9.14521
_cell_angle_alpha  90.00000
_cell_angle_beta   112.14122
_cell_angle_gamma  90.00000
_cell_volume       524.38984
_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 0.11725 0.58256 0.23450 1.00000
  Ca2 Ca 0.88275 0.41744 0.76550 1.00000
  Ca3 Ca 0.38275 0.08256 0.76550 1.00000
  Ca4 Ca 0.61725 0.91744 0.23450 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.53586 0.75000 0.57172 1.00000
  Mg4 Mg 0.96414 0.25000 0.42828 1.00000
  Mg5 Mg 0.46414 0.25000 0.42828 1.00000
  Mg6 Mg 0.03586 0.75000 0.57172 1.00000
  Bi1 Bi 0.70800 0.75000 0.91599 1.00000
  Bi2 Bi 0.79200 0.25000 0.08401 1.00000
  Bi3 Bi 0.29200 0.25000 0.08401 1.00000
  Bi4 Bi 0.20800 0.75000 0.91599 1.00000
  Bi5 Bi 0.18760 0.94281 0.37520 1.00000
  Bi6 Bi 0.81240 0.05719 0.62480 1.00000
  Bi7 Bi 0.31240 0.44281 0.62480 1.00000
  Bi8 Bi 0.68760 0.55719 0.37520 1.00000
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