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SrGa3Tc

Alexandria ALEX

Alex-ID: agm003065166 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
SrGa3Tc
Alex-ID
agm003065166
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
608.61
ų
Cell a
9.5123
Å
Cell b
9.5123
Å
Cell c
9.5123
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa3Tc
Sr
4.00 · 20.0%
Tc
4.00 · 20.0%
Ga
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4421
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-83.6477
eV
Raw total energy
-83.6477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

SrGa3 GaTc2 SrGa2

Computed at

2016-01-26 10:39:24

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: agm003065166).

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 agm003065166
data_agm003065166
_cell_length_a     9.51227
_cell_length_b     9.51227
_cell_length_c     9.51227
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       608.60769
_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 0.12500 0.12500 0.12500 1.00000
  Sr2 Sr 0.12500 0.62500 0.12500 1.00000
  Sr3 Sr 0.62500 0.12500 0.12500 1.00000
  Sr4 Sr 0.12500 0.12500 0.62500 1.00000
  Tc1 Tc 0.62500 0.62500 0.62500 1.00000
  Tc2 Tc 0.62500 0.12500 0.62500 1.00000
  Tc3 Tc 0.12500 0.62500 0.62500 1.00000
  Tc4 Tc 0.62500 0.62500 0.12500 1.00000
  Ga1 Ga 0.66075 0.33925 0.33925 1.00000
  Ga2 Ga 0.91075 0.58925 0.58925 1.00000
  Ga3 Ga 0.58925 0.58925 0.91075 1.00000
  Ga4 Ga 0.58925 0.91075 0.91075 1.00000
  Ga5 Ga 0.91075 0.58925 0.91075 1.00000
  Ga6 Ga 0.66075 0.33925 0.66075 1.00000
  Ga7 Ga 0.58925 0.91075 0.58925 1.00000
  Ga8 Ga 0.91075 0.91075 0.58925 1.00000
  Ga9 Ga 0.33925 0.66075 0.33925 1.00000
  Ga10 Ga 0.33925 0.66075 0.66075 1.00000
  Ga11 Ga 0.33925 0.33925 0.66075 1.00000
  Ga12 Ga 0.66075 0.66075 0.33925 1.00000
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