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Na8AsO3

Alexandria ALEX

Alex-ID: agm005286948 · Space group: Pm-3m (#221)

Basic Information

Formula
Na8AsO3
Alex-ID
agm005286948
Elements
3
Sites
12
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
215.82
ų
Cell a
5.9983
Å
Cell b
5.9983
Å
Cell c
5.9983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8AsO3
Na
8.00 · 66.7%
As
1.00 · 8.3%
O
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-1.0005
eV/atom
Corrected total energy
-42.0822
eV
Raw total energy
-39.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7185
Total magnetisation
1.0533
μB

Additional Information

Prototype ID

AB3C8_15_spg221

Decomposition

Na2O Na3As Na3AsO4

Computed at

2023-05-05 07:26:00.237924

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: agm005286948).

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 agm005286948
data_agm005286948
_cell_length_a     5.99830
_cell_length_b     5.99830
_cell_length_c     5.99830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.81614
_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 0.26595 0.26595 0.26595 1.00000
  Na2 Na 0.73405 0.73405 0.26595 1.00000
  Na3 Na 0.73405 0.26595 0.73405 1.00000
  Na4 Na 0.26595 0.73405 0.73405 1.00000
  Na5 Na 0.26595 0.26595 0.73405 1.00000
  Na6 Na 0.73405 0.73405 0.73405 1.00000
  Na7 Na 0.73405 0.26595 0.26595 1.00000
  Na8 Na 0.26595 0.73405 0.26595 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
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