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NaNiAsH2O5

Alexandria ALEX

Alex-ID: agm006338528 · Space group: Pc (#7)

Basic Information

Formula
NaNiAsH2O5
Alex-ID
agm006338528
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
234.61
ų
Cell a
8.5817
Å
Cell b
4.8614
Å
Cell c
7.2665
Å
α angle
50.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiAsH2O5
Na
2.00 · 10.0%
Ni
2.00 · 10.0%
As
2.00 · 10.0%
H
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.5694
eV/atom
Corrected total energy
-117.4334
eV
Raw total energy
-106.0825
eV

Electronic Structure

Indirect band gap
2.8393
eV
Direct band gap
2.8418
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E5_6_spg4

Decomposition

NaNiAsO4 H2O

Computed at

2024-04-22 04:00:36.552101

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: agm006338528).

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 agm006338528
data_agm006338528
_cell_length_a     8.58170
_cell_length_b     4.86144
_cell_length_c     7.26648
_cell_angle_alpha  50.70581
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.61194
_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 0.92731 0.52275 0.17175 1.00000
  Na2 Na 0.07269 0.52275 0.67175 1.00000
  Ni1 Ni 0.51487 0.60741 0.46714 1.00000
  Ni2 Ni 0.48513 0.60741 0.96714 1.00000
  As1 As 0.71396 0.18377 0.97355 1.00000
  As2 As 0.28604 0.18377 0.47355 1.00000
  H1 H 0.28856 0.10381 0.13767 1.00000
  H2 H 0.66820 0.22589 0.38323 1.00000
  H3 H 0.71144 0.10381 0.63767 1.00000
  H4 H 0.33180 0.22589 0.88323 1.00000
  O1 O 0.90712 0.23707 0.99510 1.00000
  O2 O 0.09288 0.23707 0.49510 1.00000
  O3 O 0.69357 0.85016 0.95514 1.00000
  O4 O 0.30643 0.85016 0.45514 1.00000
  O5 O 0.29553 0.31786 0.96607 1.00000
  O6 O 0.70447 0.31786 0.46607 1.00000
  O7 O 0.61066 0.10379 0.21148 1.00000
  O8 O 0.38427 0.56425 0.23905 1.00000
  O9 O 0.38934 0.10379 0.71148 1.00000
  O10 O 0.61573 0.56425 0.73905 1.00000
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