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BaMg4Cl

Alexandria ALEX

Alex-ID: agm005452408 · Space group: F-43m (#216)

Basic Information

Formula
BaMg4Cl
Alex-ID
agm005452408
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
186.56
ų
Cell a
6.4137
Å
Cell b
6.4137
Å
Cell c
6.4137
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg4Cl
Ba
1.00 · 16.7%
Mg
4.00 · 66.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5337
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-11.1066
eV
Raw total energy
-11.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ba2Mg17 BaMg2 BaCl2

Computed at

2023-03-21 11:22:00.602732

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: agm005452408).

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 agm005452408
data_agm005452408
_cell_length_a     6.41371
_cell_length_b     6.41371
_cell_length_c     6.41371
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       186.55774
_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 0.75000 0.75000 0.75000 1.00000
  Mg1 Mg 0.87310 0.37563 0.37563 1.00000
  Mg2 Mg 0.37563 0.37563 0.87310 1.00000
  Mg3 Mg 0.37563 0.87310 0.37563 1.00000
  Mg4 Mg 0.37563 0.37563 0.37563 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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