Navigation

HEAS Data Platform · Materials Science Database

SrCaCd2Ga

Alexandria ALEX

Alex-ID: agm001531925 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrCaCd2Ga
Alex-ID
agm001531925
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
248.97
ų
Cell a
6.0201
Å
Cell b
6.8697
Å
Cell c
6.0201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaCd2Ga
Sr
1.00 · 20.0%
Ca
1.00 · 20.0%
Ga
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1851
eV/atom
Formation energy
0.7890
eV/atom
Corrected total energy
-4.6229
eV
Raw total energy
-4.6229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ca3Ga5 SrCd SrCd2 CaCd

Computed at

2016-11-18 16:25:17

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: agm001531925).

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 agm001531925
data_agm001531925
_cell_length_a     6.02010
_cell_length_b     6.86967
_cell_length_c     6.02010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.96774
_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
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
Get direct link