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Sr3CdIn

Alexandria ALEX

Alex-ID: agm005779965 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3CdIn
Alex-ID
agm005779965
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.93
ų
Cell a
5.8340
Å
Cell b
5.8302
Å
Cell c
11.4876
Å
α angle
90.00
°
β angle
75.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CdIn
Sr
6.00 · 60.0%
Cd
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-20.6731
eV
Raw total energy
-20.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4233
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_2139_spg12

Decomposition

Sr3Cd2In Sr28In11 SrCd

Computed at

2023-07-05 20:53:56.117737

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: agm005779965).

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 agm005779965
data_agm005779965
_cell_length_a     5.83402
_cell_length_b     5.83020
_cell_length_c     11.48765
_cell_angle_alpha  90.00000
_cell_angle_beta   75.29005
_cell_angle_gamma  90.00000
_cell_volume       377.92795
_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 0.75169 0.25000 0.14496 1.00000
  Sr2 Sr 0.39791 0.25000 0.85253 1.00000
  Sr3 Sr 0.57477 0.25000 0.49881 1.00000
  Sr4 Sr 0.25044 0.75000 0.14747 1.00000
  Sr5 Sr 0.89665 0.75000 0.85504 1.00000
  Sr6 Sr 0.07358 0.75000 0.50119 1.00000
  Cd1 Cd 0.48368 0.75000 0.68099 1.00000
  Cd2 Cd 0.16467 0.25000 0.31901 1.00000
  In1 In 0.66637 0.75000 0.31561 1.00000
  In2 In 0.98198 0.25000 0.68439 1.00000
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