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Ba2MgCl6

Alexandria ALEX

Alex-ID: agm097294653 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2MgCl6
Alex-ID
agm097294653
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.55
ų
Cell a
4.9149
Å
Cell b
4.9149
Å
Cell c
10.2480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgCl6
Ba
2.00 · 22.2%
Mg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-2.5827
eV/atom
Corrected total energy
-36.2073
eV
Raw total energy
-36.2073
eV

Electronic Structure

Indirect band gap
3.3900
eV
Direct band gap
3.8397
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

MgCl2 BaCl2

Computed at

2025-04-07 01:34:59

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: agm097294653).

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 agm097294653
data_agm097294653
_cell_length_a     4.91493
_cell_length_b     4.91493
_cell_length_c     10.24795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.55463
_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 0.00000 0.00000 0.70247 1.00000
  Ba2 Ba 0.00000 0.00000 0.29753 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.76095 1.00000
  Cl2 Cl 0.50000 0.50000 0.23905 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.50000 0.50000 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000
  Cl6 Cl 0.50000 0.00000 0.50000 1.00000
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