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Ba3NaAs

Alexandria ALEX

Alex-ID: agm005778166 · Space group: C2/m (#12)

Basic Information

Formula
Ba3NaAs
Alex-ID
agm005778166
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
521.19
ų
Cell a
6.6961
Å
Cell b
8.2010
Å
Cell c
11.4886
Å
α angle
66.30
°
β angle
73.06
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaAs
Ba
6.00 · 60.0%
Na
2.00 · 20.0%
As
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.4937
eV/atom
Corrected total energy
-28.4106
eV
Raw total energy
-28.4106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
9.2984
Total magnetisation
0.0424
μB

Additional Information

Prototype ID

ABC3_5018_spg12

Decomposition

BaNa Ba20As13 Ba

Computed at

2023-07-04 19:20:40.291944

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: agm005778166).

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 agm005778166
data_agm005778166
_cell_length_a     6.69608
_cell_length_b     8.20099
_cell_length_c     11.48861
_cell_angle_alpha  66.29790
_cell_angle_beta   73.05685
_cell_angle_gamma  65.90513
_cell_volume       521.18879
_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 0.84215 0.65671 0.65899 1.00000
  Ba2 Ba 0.15785 0.34329 0.34101 1.00000
  Ba3 Ba 0.63709 0.65156 0.07426 1.00000
  Ba4 Ba 0.36291 0.34844 0.92574 1.00000
  Ba5 Ba 0.90074 0.99397 0.20454 1.00000
  Ba6 Ba 0.09926 0.00603 0.79546 1.00000
  Na1 Na 0.40470 0.75108 0.43953 1.00000
  Na2 Na 0.59530 0.24892 0.56047 1.00000
  As1 As 0.13098 0.66865 0.06939 1.00000
  As2 As 0.86902 0.33135 0.93061 1.00000
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