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Ba2NaAs

Alexandria ALEX

Alex-ID: agm002864530 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ba2NaAs
Alex-ID
agm002864530
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
392.83
ų
Cell a
9.4112
Å
Cell b
9.4112
Å
Cell c
7.9973
Å
α angle
53.96
°
β angle
53.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaAs
Na
2.00 · 25.0%
As
2.00 · 25.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-23.1011
eV
Raw total energy
-23.1011
eV

Electronic Structure

Indirect band gap
0.0757
eV
Direct band gap
0.2645
eV
DOS at Fermi level
0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

BaNa Ba20As13 Na

Computed at

2016-03-15 19:42:18

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: agm002864530).

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 agm002864530
data_agm002864530
_cell_length_a     9.41121
_cell_length_b     9.41121
_cell_length_c     7.99731
_cell_angle_alpha  53.95655
_cell_angle_beta   53.95655
_cell_angle_gamma  90.00000
_cell_volume       392.83416
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.69062 0.12500 0.25000 1.00000
  Ba2 Ba 0.05938 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.30938 0.75000 1.00000
  Ba4 Ba 0.87500 0.94062 0.75000 1.00000
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