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SrNiAs2Ru

Alexandria ALEX

Alex-ID: agm005020060 · Space group: I-4m2 (#119)

Basic Information

Formula
SrNiAs2Ru
Alex-ID
agm005020060
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
97.71
ų
Cell a
3.9787
Å
Cell b
3.9787
Å
Cell c
6.7835
Å
α angle
107.05
°
β angle
107.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNiAs2Ru
Sr
1.00 · 20.0%
Ni
1.00 · 20.0%
As
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.6239
eV/atom
Corrected total energy
-29.1676
eV
Raw total energy
-29.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0932
eV
DOS at Fermi level
3.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Sr(NiAs)2 Sr(AsRu)2

Computed at

2022-07-04 16:41:47.040274

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: agm005020060).

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 agm005020060
data_agm005020060
_cell_length_a     3.97871
_cell_length_b     3.97871
_cell_length_c     6.78351
_cell_angle_alpha  107.05343
_cell_angle_beta   107.05343
_cell_angle_gamma  90.00000
_cell_volume       97.71306
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  As1 As 0.63829 0.63829 0.27658 1.00000
  As2 As 0.36171 0.36171 0.72342 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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