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Sr3Cd8Ga3

Alexandria ALEX

Alex-ID: agm005688926 · Space group: Immm (#71)

Basic Information

Formula
Sr3Cd8Ga3
Alex-ID
agm005688926
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
360.46
ų
Cell a
4.8822
Å
Cell b
9.0995
Å
Cell c
9.0995
Å
α angle
70.78
°
β angle
74.44
°
γ angle
74.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd8Ga3
Sr
3.00 · 21.4%
Cd
8.00 · 57.1%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-25.2133
eV
Raw total energy
-25.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Sr(CdGa)2 SrGa3 Sr3Cd11

Computed at

2023-06-29 10:00:17.969599

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: agm005688926).

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 agm005688926
data_agm005688926
_cell_length_a     4.88220
_cell_length_b     9.09945
_cell_length_c     9.09945
_cell_angle_alpha  70.78404
_cell_angle_beta   74.43872
_cell_angle_gamma  74.43872
_cell_volume       360.46253
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.81065 0.18935 0.18935 1.00000
  Sr3 Sr 0.18935 0.81065 0.81065 1.00000
  Cd1 Cd 0.62778 0.08764 0.65680 1.00000
  Cd2 Cd 0.37222 0.91236 0.34320 1.00000
  Cd3 Cd 0.62778 0.65680 0.08764 1.00000
  Cd4 Cd 0.37222 0.34320 0.91236 1.00000
  Cd5 Cd 0.83675 0.80181 0.52468 1.00000
  Cd6 Cd 0.16325 0.19819 0.47532 1.00000
  Cd7 Cd 0.83675 0.52468 0.80181 1.00000
  Cd8 Cd 0.16325 0.47532 0.19819 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 1.00000 0.80299 0.19701 1.00000
  Ga3 Ga 0.00000 0.19701 0.80299 1.00000
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