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Sr3Cd

Alexandria ALEX

Alex-ID: agm003296281 · Space group: Fmmm (#69)

Basic Information

Formula
Sr3Cd
Alex-ID
agm003296281
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
367.57
ų
Cell a
7.3903
Å
Cell b
7.3903
Å
Cell c
9.1333
Å
α angle
99.18
°
β angle
99.18
°
γ angle
127.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd
Sr
6.00 · 75.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.0635
eV/atom
Corrected total energy
-12.4924
eV
Raw total energy
-12.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.3166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1736_spg69

Decomposition

Sr2Cd Sr

Computed at

2022-01-17 10:52:11.397736

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: agm003296281).

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 agm003296281
data_agm003296281
_cell_length_a     7.39027
_cell_length_b     7.39027
_cell_length_c     9.13326
_cell_angle_alpha  99.18109
_cell_angle_beta   99.18109
_cell_angle_gamma  127.75659
_cell_volume       367.57065
_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 0.77938 0.45089 0.23480 1.00000
  Sr2 Sr 0.45089 0.77938 0.23480 1.00000
  Sr3 Sr 0.82684 0.82684 0.65124 1.00000
  Sr4 Sr 0.17316 0.17316 0.34876 1.00000
  Sr5 Sr 0.54911 0.22062 0.76520 1.00000
  Sr6 Sr 0.22062 0.54911 0.76520 1.00000
  Cd1 Cd 0.87698 0.12302 0.00000 1.00000
  Cd2 Cd 0.12302 0.87698 0.00000 1.00000
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