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Na(AsO3)2

Alexandria ALEX

Alex-ID: agm005676864 · Space group: C2/m (#12)

Basic Information

Formula
Na(AsO3)2
Alex-ID
agm005676864
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.73
ų
Cell a
4.9849
Å
Cell b
5.1559
Å
Cell c
10.4255
Å
α angle
90.00
°
β angle
100.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AsO3)2
Na
2.00 · 11.1%
As
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-1.5594
eV/atom
Corrected total energy
-108.8035
eV
Raw total energy
-100.3760
eV

Electronic Structure

Indirect band gap
0.1228
eV
Direct band gap
0.3402
eV
DOS at Fermi level
1.4302
Total magnetisation
2.0180
μB

Additional Information

Prototype ID

AB2C6_3046_spg12

Decomposition

Na7As11O31 NaO8 As2O5

Computed at

2023-07-09 03:13:54.858506

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: agm005676864).

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 agm005676864
data_agm005676864
_cell_length_a     4.98493
_cell_length_b     5.15593
_cell_length_c     10.42548
_cell_angle_alpha  89.99998
_cell_angle_beta   100.18870
_cell_angle_gamma  90.00001
_cell_volume       263.72972
_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 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  As1 As 0.35576 0.00163 0.75428 1.00000
  As2 As 0.14424 0.50163 0.74572 1.00000
  As3 As 0.85576 0.49837 0.25428 1.00000
  As4 As 0.64424 0.99837 0.24572 1.00000
  O1 O 0.23846 0.25411 0.63343 1.00000
  O2 O 0.23882 0.74903 0.63346 1.00000
  O3 O 0.79240 0.50191 0.72199 1.00000
  O4 O 0.70760 0.00191 0.77801 1.00000
  O5 O 0.26118 0.24903 0.86654 1.00000
  O6 O 0.26154 0.75411 0.86657 1.00000
  O7 O 0.73846 0.24589 0.13343 1.00000
  O8 O 0.73882 0.75097 0.13346 1.00000
  O9 O 0.29240 0.99809 0.22199 1.00000
  O10 O 0.20760 0.49809 0.27801 1.00000
  O11 O 0.76118 0.25097 0.36654 1.00000
  O12 O 0.76154 0.74589 0.36657 1.00000
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