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Sr2Cd

Alexandria ALEX

Alex-ID: agm003201635 · Space group: I4/mcm (#140)

Basic Information

Formula
Sr2Cd
Alex-ID
agm003201635
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
250.23
ų
Cell a
6.9012
Å
Cell b
6.9012
Å
Cell c
6.9012
Å
α angle
106.14
°
β angle
106.14
°
γ angle
116.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cd
Cd
2.00 · 33.3%
Sr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-9.8644
eV
Raw total energy
-9.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.8252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Sr2Cd

Computed at

2021-12-03 05:26:23.690720

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: agm003201635).

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 agm003201635
data_agm003201635
_cell_length_a     6.90115
_cell_length_b     6.90115
_cell_length_c     6.90115
_cell_angle_alpha  106.13521
_cell_angle_beta   106.13521
_cell_angle_gamma  116.37160
_cell_volume       250.22860
_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
  Cd1 Cd 0.75000 0.75000 0.00000 1.00000
  Cd2 Cd 0.25000 0.25000 0.00000 1.00000
  Sr1 Sr 0.32684 0.17316 0.50000 1.00000
  Sr2 Sr 0.67316 0.82684 0.50000 1.00000
  Sr3 Sr 0.17316 0.67316 0.84633 1.00000
  Sr4 Sr 0.82684 0.32684 0.15367 1.00000
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