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HEAS Data Platform · Materials Science Database

SiNi6As

Alexandria ALEX

Alex-ID: agm005757449 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
SiNi6As
Alex-ID
agm005757449
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
91.08
ų
Cell a
6.0580
Å
Cell b
5.6484
Å
Cell c
4.3457
Å
α angle
73.32
°
β angle
63.27
°
γ angle
43.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNi6As
Si
1.00 · 12.5%
Ni
6.00 · 75.0%
As
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-45.9929
eV
Raw total energy
-45.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Ni8As3 SiNi3 Ni

Computed at

2023-07-30 14:26:58.271168

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: agm005757449).

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 agm005757449
data_agm005757449
_cell_length_a     6.05800
_cell_length_b     5.64844
_cell_length_c     4.34572
_cell_angle_alpha  73.32016
_cell_angle_beta   63.27338
_cell_angle_gamma  43.40646
_cell_volume       91.07591
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62446 0.62446 0.87554 1.00000
  Ni2 Ni 0.87554 0.87554 0.62446 1.00000
  Ni3 Ni 0.24431 0.24431 0.75569 1.00000
  Ni4 Ni 0.12446 0.12446 0.37554 1.00000
  Ni5 Ni 0.37554 0.37554 0.12446 1.00000
  Ni6 Ni 0.75569 0.75569 0.24431 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
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