Navigation

HEAS Data Platform · Materials Science Database

Sr2Ti(GaCo)2

Alexandria ALEX

Alex-ID: agm022976313 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Ti(GaCo)2
Alex-ID
agm022976313
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.09
ų
Cell a
4.1527
Å
Cell b
4.1527
Å
Cell c
11.2456
Å
α angle
79.34
°
β angle
100.66
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ti(GaCo)2
Sr
2.00 · 28.6%
Ti
1.00 · 14.3%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.3425
eV/atom
Corrected total energy
-33.9777
eV
Raw total energy
-33.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.1005
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sr8Ga7 TiGaCo2 Sr

Computed at

2025-04-19 09:44:04

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: agm022976313).

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 agm022976313
data_agm022976313
_cell_length_a     4.15266
_cell_length_b     4.15266
_cell_length_c     11.24560
_cell_angle_alpha  79.33895
_cell_angle_beta   100.66105
_cell_angle_gamma  119.98689
_cell_volume       164.08935
_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 0.11006 0.88994 0.32935 1.00000
  Sr2 Sr 0.88994 0.11006 0.67065 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.71348 0.28652 0.14026 1.00000
  Ga2 Ga 0.28652 0.71348 0.85974 1.00000
  Co1 Co 0.64057 0.35943 0.92180 1.00000
  Co2 Co 0.35943 0.64057 0.07820 1.00000
Get direct link