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BaMgBiI

Alexandria ALEX

Alex-ID: agm005217138 · Space group: R-3m (#166)

Basic Information

Formula
BaMgBiI
Alex-ID
agm005217138
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
347.42
ų
Cell a
4.9891
Å
Cell b
4.9891
Å
Cell c
16.3722
Å
α angle
81.24
°
β angle
81.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgBiI
Ba
2.00 · 25.0%
Mg
2.00 · 25.0%
Bi
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.0320
eV/atom
Corrected total energy
-26.1530
eV
Raw total energy
-26.1530
eV

Electronic Structure

Indirect band gap
1.0495
eV
Direct band gap
1.0495
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Ba(MgBi)2 BaI2

Computed at

2022-07-10 14:17:48.486794

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: agm005217138).

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 agm005217138
data_agm005217138
_cell_length_a     4.98914
_cell_length_b     4.98914
_cell_length_c     16.37218
_cell_angle_alpha  81.23592
_cell_angle_beta   81.23592
_cell_angle_gamma  60.00000
_cell_volume       347.42437
_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
  Ba1 Ba 0.08616 0.08616 0.74151 1.00000
  Ba2 Ba 0.91384 0.91384 0.25849 1.00000
  Mg1 Mg 0.68780 0.68780 0.93661 1.00000
  Mg2 Mg 0.31220 0.31220 0.06339 1.00000
  Bi1 Bi 0.62614 0.62614 0.12158 1.00000
  Bi2 Bi 0.37386 0.37386 0.87842 1.00000
  I1 I 0.79212 0.79212 0.62364 1.00000
  I2 I 0.20788 0.20788 0.37636 1.00000
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