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Ba2Mg2Cl

Alexandria ALEX

Alex-ID: agm002932429 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Mg2Cl
Alex-ID
agm002932429
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.12
ų
Cell a
4.2328
Å
Cell b
4.2328
Å
Cell c
10.5965
Å
α angle
78.48
°
β angle
78.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg2Cl
Mg
2.00 · 40.0%
Ba
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
-0.6379
eV/atom
Corrected total energy
-11.4783
eV
Raw total energy
-11.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3913
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

BaMg2 Ba BaCl2

Computed at

2016-12-03 07:03:52

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: agm002932429).

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 agm002932429
data_agm002932429
_cell_length_a     4.23278
_cell_length_b     4.23278
_cell_length_c     10.59655
_cell_angle_alpha  78.47914
_cell_angle_beta   78.47914
_cell_angle_gamma  90.00000
_cell_volume       182.12207
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.40072 0.40072 0.19856 1.00000
  Ba2 Ba 0.59928 0.59928 0.80144 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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