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MgBiI

Alexandria ALEX

Alex-ID: agm005689405 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgBiI
Alex-ID
agm005689405
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.86
ų
Cell a
4.1380
Å
Cell b
4.1363
Å
Cell c
16.1243
Å
α angle
111.33
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBiI
Mg
2.00 · 33.3%
Bi
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.4327
eV/atom
Corrected total energy
-16.6477
eV
Raw total energy
-16.6477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3972
eV
DOS at Fermi level
0.9707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3147_spg2

Decomposition

Mg3Bi2 Bi MgI2

Computed at

2023-06-17 19:47:00.552027

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: agm005689405).

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 agm005689405
data_agm005689405
_cell_length_a     4.13801
_cell_length_b     4.13632
_cell_length_c     16.12434
_cell_angle_alpha  111.33498
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01350
_cell_volume       216.86169
_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 0.62551 0.25103 0.28048 1.00000
  Mg2 Mg 0.37449 0.74897 0.71952 1.00000
  Bi1 Bi 0.90336 0.80672 0.57404 1.00000
  Bi2 Bi 0.09664 0.19328 0.42596 1.00000
  I1 I 0.81777 0.63553 0.83586 1.00000
  I2 I 0.18223 0.36447 0.16414 1.00000
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