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HEAS Data Platform · Materials Science Database

NaSiNi3AsO8

Alexandria ALEX

Alex-ID: agm010965070 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaSiNi3AsO8
Alex-ID
agm010965070
Elements
5
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.09
ų
Cell a
6.0585
Å
Cell b
4.9243
Å
Cell c
10.5283
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSiNi3AsO8
Na
2.00 · 7.1%
Si
2.00 · 7.1%
Ni
6.00 · 21.4%
As
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.7788
eV/atom
Corrected total energy
-186.6237
eV
Raw total energy
-162.4030
eV

Electronic Structure

Indirect band gap
2.9632
eV
Direct band gap
2.9732
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9999
μB

Additional Information

Prototype ID

ABCD3E8_15_spg11

Decomposition

Si(NiO2)2 NaNiAsO4

Computed at

2024-08-25 00:03:25.339921

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: agm010965070).

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 agm010965070
data_agm010965070
_cell_length_a     6.05854
_cell_length_b     4.92430
_cell_length_c     10.52826
_cell_angle_alpha  89.60865
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.09393
_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 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.92641 0.40940 1.00000
  Si2 Si 0.25000 0.07359 0.59060 1.00000
  Ni1 Ni 0.75000 0.00524 0.71447 1.00000
  Ni2 Ni 0.75000 0.49184 0.23409 1.00000
  Ni3 Ni 0.25000 0.99476 0.28553 1.00000
  Ni4 Ni 0.25000 0.50816 0.76591 1.00000
  Ni5 Ni 0.00000 0.50000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.75000 0.55708 0.89141 1.00000
  As2 As 0.25000 0.44292 0.10859 1.00000
  O1 O 0.75000 0.77703 0.55302 1.00000
  O2 O 0.75000 0.66094 0.04756 1.00000
  O3 O 0.25000 0.22297 0.44698 1.00000
  O4 O 0.25000 0.33906 0.95244 1.00000
  O5 O 0.75000 0.21491 0.88028 1.00000
  O6 O 0.75000 0.26155 0.41157 1.00000
  O7 O 0.25000 0.78509 0.11972 1.00000
  O8 O 0.25000 0.73845 0.58843 1.00000
  O9 O 0.53075 0.72142 0.81624 1.00000
  O10 O 0.96622 0.77692 0.34226 1.00000
  O11 O 0.03075 0.27858 0.18376 1.00000
  O12 O 0.46622 0.22308 0.65774 1.00000
  O13 O 0.46925 0.27858 0.18376 1.00000
  O14 O 0.03378 0.22308 0.65774 1.00000
  O15 O 0.96925 0.72142 0.81624 1.00000
  O16 O 0.53378 0.77692 0.34226 1.00000
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