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SrGd(NiSb)2

Alexandria ALEX

Alex-ID: agm078537814 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
SrGd(NiSb)2
Alex-ID
agm078537814
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
142.52
ų
Cell a
4.3575
Å
Cell b
4.3575
Å
Cell c
8.6671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGd(NiSb)2
Sr
1.00 · 16.7%
Gd
1.00 · 16.7%
Ni
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.7489
eV/atom
Corrected total energy
-40.0766
eV
Raw total energy
-40.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.8091
Total magnetisation
6.9380
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Sr5Sb4 GdNiSb Sr(NiSb)2 Ni

Computed at

2025-03-29 17:11:16

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: agm078537814).

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 agm078537814
data_agm078537814
_cell_length_a     4.35750
_cell_length_b     4.35750
_cell_length_c     8.66712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.52119
_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 0.50000 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.78564 1.00000
  Ni2 Ni 0.66667 0.33333 0.21436 1.00000
  Sb1 Sb 0.33333 0.66667 0.23566 1.00000
  Sb2 Sb 0.66667 0.33333 0.76434 1.00000
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