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NaAs2HO6

Alexandria ALEX

Alex-ID: agm004975673 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaAs2HO6
Alex-ID
agm004975673
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.90
ų
Cell a
4.9951
Å
Cell b
8.6716
Å
Cell c
8.6716
Å
α angle
86.54
°
β angle
68.90
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAs2HO6
Na
2.00 · 10.0%
As
4.00 · 20.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-1.6751
eV/atom
Corrected total energy
-120.7164
eV
Raw total energy
-112.2889
eV

Electronic Structure

Indirect band gap
2.9905
eV
Direct band gap
2.9946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1330_spg15

Decomposition

NaAs2H5O8 NaAs3H2O9 Na7As11O31

Computed at

2023-01-11 17:30:04.719584

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: agm004975673).

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 agm004975673
data_agm004975673
_cell_length_a     4.99511
_cell_length_b     8.67158
_cell_length_c     8.67158
_cell_angle_alpha  86.54206
_cell_angle_beta   68.90130
_cell_angle_gamma  68.90130
_cell_volume       325.90358
_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 0.25000 0.80889 0.19111 1.00000
  Na2 Na 0.75000 0.19111 0.80889 1.00000
  As1 As 0.29050 0.77216 0.60302 1.00000
  As2 As 0.20950 0.39698 0.22784 1.00000
  As3 As 0.70950 0.22784 0.39698 1.00000
  As4 As 0.79050 0.60302 0.77216 1.00000
  H1 H 0.25000 0.32838 0.67162 1.00000
  H2 H 0.75000 0.67162 0.32838 1.00000
  O1 O 0.14852 0.95039 0.71322 1.00000
  O2 O 0.35148 0.28678 0.04961 1.00000
  O3 O 0.85148 0.04961 0.28678 1.00000
  O4 O 0.64852 0.71322 0.95039 1.00000
  O5 O 0.48444 0.76263 0.39475 1.00000
  O6 O 0.01556 0.60525 0.23737 1.00000
  O7 O 0.51556 0.23737 0.60525 1.00000
  O8 O 0.98444 0.39475 0.76263 1.00000
  O9 O 0.00821 0.68920 0.60243 1.00000
  O10 O 0.49179 0.39757 0.31080 1.00000
  O11 O 0.99179 0.31080 0.39757 1.00000
  O12 O 0.50821 0.60243 0.68920 1.00000
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