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Sr2Cd6InGa

Alexandria ALEX

Alex-ID: agm004938529 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr2Cd6InGa
Alex-ID
agm004938529
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
568.28
ų
Cell a
5.9686
Å
Cell b
10.3232
Å
Cell c
9.2231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cd6InGa
Sr
4.00 · 20.0%
Cd
12.00 · 60.0%
In
2.00 · 10.0%
Ga
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.1719
eV/atom
Corrected total energy
-32.8764
eV
Raw total energy
-32.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.0745
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_405_spg59

Decomposition

Sr2Cd17 Sr(CdGa)2 Sr3Cd11 SrIn2

Computed at

2022-07-23 09:36:15.415869

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: agm004938529).

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 agm004938529
data_agm004938529
_cell_length_a     5.96856
_cell_length_b     10.32317
_cell_length_c     9.22308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.27518
_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 0.73774 0.24987 1.00000
  Sr2 Sr 0.00000 0.26226 0.74987 1.00000
  Sr3 Sr 0.50000 0.73774 0.75013 1.00000
  Sr4 Sr 0.00000 0.26226 0.25013 1.00000
  Cd1 Cd 0.50000 0.09490 0.25210 1.00000
  Cd2 Cd 0.50000 0.09490 0.74790 1.00000
  Cd3 Cd 0.00000 0.90510 0.24790 1.00000
  Cd4 Cd 0.00000 0.90510 0.75210 1.00000
  Cd5 Cd 0.24831 0.00067 0.50000 1.00000
  Cd6 Cd 0.75169 0.00067 0.50000 1.00000
  Cd7 Cd 0.25386 0.48685 0.50000 1.00000
  Cd8 Cd 0.74614 0.48685 0.50000 1.00000
  Cd9 Cd 0.75386 0.51315 0.00000 1.00000
  Cd10 Cd 0.24614 0.51315 0.00000 1.00000
  Cd11 Cd 0.25169 0.99933 0.00000 1.00000
  Cd12 Cd 0.74831 0.99933 0.00000 1.00000
  In1 In 0.00000 0.72716 0.50000 1.00000
  In2 In 0.50000 0.27284 0.00000 1.00000
  Ga1 Ga 0.50000 0.25741 0.50000 1.00000
  Ga2 Ga 0.00000 0.74259 0.00000 1.00000
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