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HEAS Data Platform · Materials Science Database

NiAs6Ir

Alexandria ALEX

Alex-ID: agm005802575 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NiAs6Ir
Alex-ID
agm005802575
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.75
ų
Cell a
7.3789
Å
Cell b
7.3789
Å
Cell c
7.3705
Å
α angle
109.40
°
β angle
109.52
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAs6Ir
Ni
2.00 · 12.5%
As
12.00 · 75.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.2850
eV/atom
Corrected total energy
-89.6446
eV
Raw total energy
-89.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.6153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

As3Ir NiAs2 As

Computed at

2023-07-25 00:19:38.824029

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: agm005802575).

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 agm005802575
data_agm005802575
_cell_length_a     7.37886
_cell_length_b     7.37886
_cell_length_c     7.37049
_cell_angle_alpha  109.40349
_cell_angle_beta   109.51951
_cell_angle_gamma  109.53666
_cell_volume       308.74929
_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 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  As1 As 0.15268 0.65459 0.80726 1.00000
  As2 As 0.84732 0.34541 0.19274 1.00000
  As3 As 0.85647 0.64955 0.50602 1.00000
  As4 As 0.14353 0.35045 0.49398 1.00000
  As5 As 0.80075 0.15278 0.65717 1.00000
  As6 As 0.19925 0.84722 0.34283 1.00000
  As7 As 0.50439 0.85642 0.65717 1.00000
  As8 As 0.49561 0.14358 0.34283 1.00000
  As9 As 0.64810 0.80130 0.14351 1.00000
  As10 As 0.35190 0.19870 0.85649 1.00000
  As11 As 0.65779 0.50460 0.85649 1.00000
  As12 As 0.34221 0.49540 0.14351 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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