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Sr3(NiAs2)2

Alexandria ALEX

Alex-ID: agm005609177 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(NiAs2)2
Alex-ID
agm005609177
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.24
ų
Cell a
4.2973
Å
Cell b
6.1412
Å
Cell c
8.4289
Å
α angle
95.61
°
β angle
90.00
°
γ angle
110.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(NiAs2)2
Sr
3.00 · 33.3%
Ni
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.8032
eV/atom
Corrected total energy
-42.4629
eV
Raw total energy
-42.4629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
4.9840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_728_spg12

Decomposition

Sr(NiAs)2 SrAs

Computed at

2023-06-27 16:08:17.981345

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: agm005609177).

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 agm005609177
data_agm005609177
_cell_length_a     4.29732
_cell_length_b     6.14116
_cell_length_c     8.42886
_cell_angle_alpha  95.61046
_cell_angle_beta   90.00000
_cell_angle_gamma  110.47988
_cell_volume       207.24496
_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
  Sr1 Sr 0.65871 0.31741 0.66325 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.34129 0.68259 0.33675 1.00000
  Ni1 Ni 0.60887 0.21774 0.28492 1.00000
  Ni2 Ni 0.39113 0.78226 0.71508 1.00000
  As1 As 0.71664 0.43328 0.07062 1.00000
  As2 As 0.28336 0.56672 0.92938 1.00000
  As3 As 0.93417 0.86835 0.62510 1.00000
  As4 As 0.06583 0.13165 0.37490 1.00000
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