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BaNaClO

Alexandria ALEX

Alex-ID: agm005216636 · Space group: R-3m (#166)

Basic Information

Formula
BaNaClO
Alex-ID
agm005216636
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.89
ų
Cell a
4.2559
Å
Cell b
4.2559
Å
Cell c
13.2285
Å
α angle
80.74
°
β angle
80.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaClO
Ba
2.00 · 25.0%
Na
2.00 · 25.0%
Cl
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2436
eV/atom
Formation energy
-2.2192
eV/atom
Corrected total energy
-36.6614
eV
Raw total energy
-35.2569
eV

Electronic Structure

Indirect band gap
2.9413
eV
Direct band gap
2.9624
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2104
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

NaCl BaO

Computed at

2022-07-10 16:08:56.418559

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: agm005216636).

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 agm005216636
data_agm005216636
_cell_length_a     4.25589
_cell_length_b     4.25589
_cell_length_c     13.22852
_cell_angle_alpha  80.74316
_cell_angle_beta   80.74316
_cell_angle_gamma  60.00000
_cell_volume       203.89112
_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 0.07865 0.07865 0.76404 1.00000
  Ba2 Ba 0.92135 0.92135 0.23596 1.00000
  Na1 Na 0.68573 0.68573 0.94282 1.00000
  Na2 Na 0.31427 0.31427 0.05718 1.00000
  Cl1 Cl 0.78975 0.78975 0.63077 1.00000
  Cl2 Cl 0.21025 0.21025 0.36923 1.00000
  O1 O 0.62603 0.62603 0.12190 1.00000
  O2 O 0.37397 0.37397 0.87810 1.00000
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