Navigation

HEAS Data Platform · Materials Science Database

Sr4NiAs4

Alexandria ALEX

Alex-ID: agm006038458 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Sr4NiAs4
Alex-ID
agm006038458
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
519.78
ų
Cell a
6.4589
Å
Cell b
8.9708
Å
Cell c
8.9708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4NiAs4
Sr
8.00 · 44.4%
Ni
2.00 · 11.1%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.8817
eV/atom
Corrected total energy
-78.1511
eV
Raw total energy
-78.1511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6091
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

Sr(NiAs)2 Sr5As4 SrAs

Computed at

2023-08-10 23:20:24.474735

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: agm006038458).

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 agm006038458
data_agm006038458
_cell_length_a     6.45893
_cell_length_b     8.97076
_cell_length_c     8.97076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.77986
_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 0.31581 0.26741 0.99981 1.00000
  Sr2 Sr 0.81581 0.50019 0.76741 1.00000
  Sr3 Sr 0.31581 0.73259 0.00019 1.00000
  Sr4 Sr 0.18419 0.23259 0.50019 1.00000
  Sr5 Sr 0.68419 0.99981 0.73259 1.00000
  Sr6 Sr 0.18419 0.76741 0.49981 1.00000
  Sr7 Sr 0.81581 0.49981 0.23259 1.00000
  Sr8 Sr 0.68419 0.00019 0.26741 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.68824 0.72451 0.49980 1.00000
  As2 As 0.68824 0.27549 0.50020 1.00000
  As3 As 0.18824 0.99980 0.77549 1.00000
  As4 As 0.81176 0.22451 0.99980 1.00000
  As5 As 0.81176 0.77549 0.00020 1.00000
  As6 As 0.31176 0.49980 0.27549 1.00000
  As7 As 0.31176 0.50020 0.72451 1.00000
  As8 As 0.18824 0.00020 0.22451 1.00000
Get direct link