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Ni3SnAs5

Alexandria ALEX

Alex-ID: agm056594352 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ni3SnAs5
Alex-ID
agm056594352
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
313.05
ų
Cell a
4.8259
Å
Cell b
3.6080
Å
Cell c
17.9881
Å
α angle
90.00
°
β angle
91.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3SnAs5
Ni
6.00 · 33.3%
Sn
2.00 · 11.1%
As
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-93.4137
eV
Raw total energy
-93.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
5.4718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_432_spg10

Decomposition

NiSnAs NiAs2

Computed at

2025-01-05 19:36:18

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: agm056594352).

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 agm056594352
data_agm056594352
_cell_length_a     4.82592
_cell_length_b     3.60797
_cell_length_c     17.98812
_cell_angle_alpha  90.00000
_cell_angle_beta   91.78110
_cell_angle_gamma  90.00000
_cell_volume       313.05385
_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 0.00000 0.50000 1.00000
  Ni2 Ni 0.48336 0.00000 0.84068 1.00000
  Ni3 Ni 0.51664 0.00000 0.15932 1.00000
  Ni4 Ni 0.03266 0.50000 0.66277 1.00000
  Ni5 Ni 0.00000 0.50000 0.00000 1.00000
  Ni6 Ni 0.96734 0.50000 0.33723 1.00000
  Sn1 Sn 0.29270 0.00000 0.28512 1.00000
  Sn2 Sn 0.70730 0.00000 0.71488 1.00000
  As1 As 0.19989 0.50000 0.79148 1.00000
  As2 As 0.20076 0.50000 0.45612 1.00000
  As3 As 0.21139 0.50000 0.12208 1.00000
  As4 As 0.28734 0.00000 0.61494 1.00000
  As5 As 0.28813 0.00000 0.95814 1.00000
  As6 As 0.71187 0.00000 0.04186 1.00000
  As7 As 0.71266 0.00000 0.38506 1.00000
  As8 As 0.79924 0.50000 0.54388 1.00000
  As9 As 0.78861 0.50000 0.87792 1.00000
  As10 As 0.80011 0.50000 0.20852 1.00000
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