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NaAsSeO

Alexandria ALEX

Alex-ID: agm005180102 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaAsSeO
Alex-ID
agm005180102
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.16
ų
Cell a
4.5647
Å
Cell b
4.5647
Å
Cell c
10.7554
Å
α angle
77.75
°
β angle
77.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAsSeO
Na
2.00 · 25.0%
As
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-1.0166
eV/atom
Corrected total energy
-36.9678
eV
Raw total energy
-35.5632
eV

Electronic Structure

Indirect band gap
0.9896
eV
Direct band gap
1.3954
eV
DOS at Fermi level
-0.0230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1566_spg166

Decomposition

NaAsSe2 NaAsO2

Computed at

2022-07-10 16:03:16.632282

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: agm005180102).

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 agm005180102
data_agm005180102
_cell_length_a     4.56469
_cell_length_b     4.56469
_cell_length_c     10.75542
_cell_angle_alpha  77.74845
_cell_angle_beta   77.74845
_cell_angle_gamma  60.00000
_cell_volume       188.16343
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74839 0.74839 0.75483 1.00000
  As2 As 0.25161 0.25161 0.24517 1.00000
  Se1 Se 0.60811 0.60811 0.17566 1.00000
  Se2 Se 0.39189 0.39189 0.82434 1.00000
  O1 O 0.19768 0.19768 0.40695 1.00000
  O2 O 0.80232 0.80232 0.59305 1.00000
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