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Ni(As3Os)2

Alexandria ALEX

Alex-ID: agm005649540 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ni(As3Os)2
Alex-ID
agm005649540
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
354.84
ų
Cell a
5.6223
Å
Cell b
5.6223
Å
Cell c
11.2255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(As3Os)2
Ni
2.00 · 11.1%
As
12.00 · 66.7%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3798
eV/atom
Formation energy
0.1445
eV/atom
Corrected total energy
-109.6803
eV
Raw total energy
-109.6803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
9.6701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

As2Os NiAs2

Computed at

2023-07-08 22:30:32.385474

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: agm005649540).

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 agm005649540
data_agm005649540
_cell_length_a     5.62230
_cell_length_b     5.62231
_cell_length_c     11.22552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.84210
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  As1 As 0.69492 0.69492 0.16381 1.00000
  As2 As 0.69492 0.69492 0.83619 1.00000
  As3 As 0.70721 0.70721 0.50000 1.00000
  As4 As 0.79279 0.20721 0.00000 1.00000
  As5 As 0.80508 0.19492 0.33619 1.00000
  As6 As 0.80508 0.19492 0.66381 1.00000
  As7 As 0.19492 0.80508 0.33619 1.00000
  As8 As 0.19492 0.80508 0.66381 1.00000
  As9 As 0.20721 0.79279 0.00000 1.00000
  As10 As 0.29279 0.29279 0.50000 1.00000
  As11 As 0.30508 0.30508 0.16381 1.00000
  As12 As 0.30508 0.30508 0.83619 1.00000
  Os1 Os 0.50000 0.50000 0.33022 1.00000
  Os2 Os 0.50000 0.50000 0.66978 1.00000
  Os3 Os 0.00000 0.00000 0.16978 1.00000
  Os4 Os 0.00000 0.00000 0.83022 1.00000
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