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NaNiAs2HO7

Alexandria ALEX

Alex-ID: agm006330705 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaNiAs2HO7
Alex-ID
agm006330705
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.63
ų
Cell a
6.8439
Å
Cell b
6.7810
Å
Cell c
6.9520
Å
α angle
95.85
°
β angle
113.36
°
γ angle
88.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiAs2HO7
Na
2.00 · 8.3%
Ni
2.00 · 8.3%
As
4.00 · 16.7%
H
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.6273
eV/atom
Corrected total energy
-147.7523
eV
Raw total energy
-133.5923
eV

Electronic Structure

Indirect band gap
2.8866
eV
Direct band gap
2.9604
eV
DOS at Fermi level
0.0000
Total magnetisation
3.8930
μB

Additional Information

Prototype ID

ABCD2E7_6_spg2

Decomposition

NaAsO3 Na3As4H5O14 NaNi3As3(HO6)2 Ni(AsO3)2

Computed at

2024-04-13 19:10:25

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: agm006330705).

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 agm006330705
data_agm006330705
_cell_length_a     6.84387
_cell_length_b     6.78100
_cell_length_c     6.95197
_cell_angle_alpha  95.85024
_cell_angle_beta   113.35572
_cell_angle_gamma  88.24777
_cell_volume       294.63361
_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 0.69115 0.34115 0.23689 1.00000
  Na2 Na 0.30885 0.65885 0.76311 1.00000
  Ni1 Ni 0.70669 0.86230 0.60832 1.00000
  Ni2 Ni 0.29331 0.13770 0.39168 1.00000
  As1 As 0.83425 0.88398 0.12931 1.00000
  As2 As 0.16575 0.11602 0.87069 1.00000
  As3 As 0.73057 0.36932 0.71702 1.00000
  As4 As 0.26943 0.63068 0.28298 1.00000
  H1 H 0.57800 0.71781 0.20619 1.00000
  H2 H 0.42200 0.28219 0.79381 1.00000
  O1 O 0.71715 0.80791 0.29300 1.00000
  O2 O 0.28285 0.19209 0.70700 1.00000
  O3 O 0.60032 0.41254 0.88029 1.00000
  O4 O 0.39968 0.58746 0.11971 1.00000
  O5 O 0.63199 0.15966 0.54342 1.00000
  O6 O 0.36801 0.84034 0.45658 1.00000
  O7 O 0.64810 0.88433 0.88179 1.00000
  O8 O 0.35190 0.11567 0.11821 1.00000
  O9 O 0.74639 0.55489 0.57807 1.00000
  O10 O 0.25361 0.44511 0.42193 1.00000
  O11 O 0.99728 0.31586 0.88692 1.00000
  O12 O 0.00272 0.68414 0.11308 1.00000
  O13 O 0.96820 0.09768 0.24729 1.00000
  O14 O 0.03180 0.90232 0.75271 1.00000
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