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SrLa(GaNi2)2

Alexandria ALEX

Alex-ID: agm039883239 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrLa(GaNi2)2
Alex-ID
agm039883239
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.48
ų
Cell a
10.3137
Å
Cell b
10.3137
Å
Cell c
10.3137
Å
α angle
23.52
°
β angle
23.52
°
γ angle
23.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa(GaNi2)2
Sr
1.00 · 12.5%
La
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4429
eV/atom
Corrected total energy
-39.3547
eV
Raw total energy
-39.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

SrLa(GaNi2)2

Computed at

2024-12-05 12:18:44

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: agm039883239).

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 agm039883239
data_agm039883239
_cell_length_a     10.31368
_cell_length_b     10.31368
_cell_length_c     10.31368
_cell_angle_alpha  23.52406
_cell_angle_beta   23.52406
_cell_angle_gamma  23.52406
_cell_volume       153.48429
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.24805 0.24805 0.24805 1.00000
  Ga2 Ga 0.75195 0.75195 0.75195 1.00000
  Ni1 Ni 0.59170 0.59170 0.59170 1.00000
  Ni2 Ni 0.09973 0.09973 0.09973 1.00000
  Ni3 Ni 0.90027 0.90027 0.90027 1.00000
  Ni4 Ni 0.40830 0.40830 0.40830 1.00000
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