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Ni4(AsO7)3

Alexandria ALEX

Alex-ID: agm008002155 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
Ni4(AsO7)3
Alex-ID
agm008002155
Elements
3
Sites
28
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
499.70
ų
Cell a
8.0543
Å
Cell b
8.0543
Å
Cell c
7.7194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4(AsO7)3
Ni
4.00 · 14.3%
As
3.00 · 10.7%
O
21.00 · 75.0%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.8855
eV/atom
Corrected total energy
-166.0001
eV
Raw total energy
-142.5960
eV

Electronic Structure

Indirect band gap
0.2192
eV
Direct band gap
0.2427
eV
DOS at Fermi level
3.2501
Total magnetisation
11.1473
μB

Additional Information

Prototype ID

A3B4C21_2_spg35

Decomposition

Ni3(AsO4)2 NiO8 Ni(AsO3)2

Computed at

2024-06-24 11:31:21.784451

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: agm008002155).

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 agm008002155
data_agm008002155
_cell_length_a     8.05429
_cell_length_b     8.05429
_cell_length_c     7.71943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.74488
_cell_volume       499.70279
_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
  Ni1 Ni 0.87981 0.12019 0.84588 1.00000
  Ni2 Ni 0.80223 0.80223 0.10903 1.00000
  Ni3 Ni 0.19777 0.19777 0.10903 1.00000
  Ni4 Ni 0.12019 0.87981 0.84588 1.00000
  As1 As 0.00000 0.00000 0.44925 1.00000
  As2 As 0.00000 0.50000 0.95379 1.00000
  As3 As 0.50000 0.00000 0.95379 1.00000
  O1 O 0.32567 0.67433 0.33164 1.00000
  O2 O 0.10912 0.10912 0.89714 1.00000
  O3 O 0.89088 0.89088 0.89714 1.00000
  O4 O 0.67433 0.32567 0.33164 1.00000
  O5 O 0.64255 0.11434 0.83198 1.00000
  O6 O 0.88404 0.11596 0.58137 1.00000
  O7 O 0.88566 0.35745 0.83198 1.00000
  O8 O 0.58682 0.85900 0.09230 1.00000
  O9 O 0.87169 0.87169 0.32181 1.00000
  O10 O 0.85900 0.58682 0.09230 1.00000
  O11 O 0.41318 0.14100 0.09230 1.00000
  O12 O 0.12831 0.12831 0.32181 1.00000
  O13 O 0.14100 0.41318 0.09230 1.00000
  O14 O 0.35745 0.88566 0.83198 1.00000
  O15 O 0.11596 0.88404 0.58137 1.00000
  O16 O 0.11434 0.64255 0.83198 1.00000
  O17 O 0.30696 0.69304 0.48621 1.00000
  O18 O 0.40017 0.40017 0.71539 1.00000
  O19 O 0.59983 0.59983 0.71539 1.00000
  O20 O 0.69304 0.30696 0.48621 1.00000
  O21 O 0.50000 0.50000 0.80110 1.00000
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