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Ba6Mg2As

Alexandria ALEX

Alex-ID: agm097806069 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba6Mg2As
Alex-ID
agm097806069
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
475.83
ų
Cell a
6.3398
Å
Cell b
6.3452
Å
Cell c
11.8284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Mg2As
Ba
6.00 · 66.7%
Mg
2.00 · 22.2%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-21.0255
eV
Raw total energy
-21.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.1037
Total magnetisation
0.9388
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

BaMg2 Ba20As13 Ba

Computed at

2025-04-07 01:22:15

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: agm097806069).

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 agm097806069
data_agm097806069
_cell_length_a     6.33985
_cell_length_b     6.34520
_cell_length_c     11.82838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.82786
_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 0.73571 1.00000
  Ba2 Ba 0.00000 0.00000 0.26429 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.00000 0.50000 0.00000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.72178 1.00000
  Mg2 Mg 0.50000 0.50000 0.27822 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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