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SrNiSb

Alexandria ALEX

Alex-ID: agm002227488 · Space group: Pnma (#62)

Basic Information

Formula
SrNiSb
Alex-ID
agm002227488
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
279.19
ų
Cell a
4.6283
Å
Cell b
7.7548
Å
Cell c
7.7786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNiSb
Sb
4.00 · 33.3%
Ni
4.00 · 33.3%
Sr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.5888
eV/atom
Corrected total energy
-53.4483
eV
Raw total energy
-53.4483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Sr5Sb4 Sr(NiSb)2 Ni

Computed at

2018-07-20 12:36:56

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: agm002227488).

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 agm002227488
data_agm002227488
_cell_length_a     4.62834
_cell_length_b     7.75479
_cell_length_c     7.77858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.18766
_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
  Sb1 Sb 0.75000 0.31411 0.59114 1.00000
  Sb2 Sb 0.25000 0.18589 0.09114 1.00000
  Sb3 Sb 0.25000 0.68589 0.40886 1.00000
  Sb4 Sb 0.75000 0.81411 0.90886 1.00000
  Ni1 Ni 0.25000 0.82548 0.08206 1.00000
  Ni2 Ni 0.25000 0.32548 0.41794 1.00000
  Ni3 Ni 0.75000 0.67452 0.58206 1.00000
  Ni4 Ni 0.75000 0.17452 0.91794 1.00000
  Sr1 Sr 0.75000 0.98625 0.30606 1.00000
  Sr2 Sr 0.25000 0.01375 0.69394 1.00000
  Sr3 Sr 0.75000 0.48625 0.19394 1.00000
  Sr4 Sr 0.25000 0.51375 0.80606 1.00000
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