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BaNaMg6

Alexandria ALEX

Alex-ID: agm005252906 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
BaNaMg6
Alex-ID
agm005252906
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
233.28
ų
Cell a
7.3717
Å
Cell b
7.3717
Å
Cell c
5.3320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaMg6
Ba
1.00 · 12.5%
Na
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-11.9791
eV
Raw total energy
-11.9791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_548_spg38

Decomposition

Ba2Mg17 Na BaMg2

Computed at

2023-05-07 07:39:44.371412

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: agm005252906).

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 agm005252906
data_agm005252906
_cell_length_a     7.37166
_cell_length_b     7.37166
_cell_length_c     5.33199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.37910
_cell_volume       233.27902
_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 0.30860 0.69140 0.50000 1.00000
  Na1 Na 0.84706 0.15294 0.50000 1.00000
  Mg1 Mg 0.80975 0.66806 0.50000 1.00000
  Mg2 Mg 0.33194 0.19025 0.50000 1.00000
  Mg3 Mg 0.68529 0.80171 0.00000 1.00000
  Mg4 Mg 0.19829 0.31471 0.00000 1.00000
  Mg5 Mg 0.68160 0.31840 0.00000 1.00000
  Mg6 Mg 0.13749 0.86251 0.00000 1.00000
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