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NiAs2

Alexandria ALEX

Alex-ID: agm005458161 · Space group: Cm (#8)

Basic Information

Formula
NiAs2
Alex-ID
agm005458161
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
115.65
ų
Cell a
7.6404
Å
Cell b
7.6404
Å
Cell c
7.4068
Å
α angle
47.56
°
β angle
47.56
°
γ angle
21.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAs2
Ni
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-30.1872
eV
Raw total energy
-30.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
2.7474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3185_spg8

Decomposition

NiAs2

Computed at

2023-03-21 16:48:48.952363

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: agm005458161).

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 agm005458161
data_agm005458161
_cell_length_a     7.64036
_cell_length_b     7.64036
_cell_length_c     7.40677
_cell_angle_alpha  47.55846
_cell_angle_beta   47.55846
_cell_angle_gamma  21.59734
_cell_volume       115.64553
_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 0.08257 0.08257 0.44689 1.00000
  Ni2 Ni 0.73269 0.73269 0.03621 1.00000
  As1 As 0.07589 0.07589 0.12839 1.00000
  As2 As 0.55840 0.55840 0.73660 1.00000
  As3 As 0.32159 0.32159 0.14995 1.00000
  As4 As 0.39552 0.39552 0.66862 1.00000
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