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Sr2Ca4Cd

Alexandria ALEX

Alex-ID: agm017274217 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ca4Cd
Alex-ID
agm017274217
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
290.16
ų
Cell a
17.8121
Å
Cell b
17.8121
Å
Cell c
17.8121
Å
α angle
166.90
°
β angle
166.90
°
γ angle
18.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca4Cd
Sr
2.00 · 28.6%
Ca
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-12.9132
eV
Raw total energy
-12.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
7.9617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Ca2Cd Sr Ca

Computed at

2025-04-17 16:47:08

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: agm017274217).

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 agm017274217
data_agm017274217
_cell_length_a     17.81211
_cell_length_b     17.81211
_cell_length_c     17.81211
_cell_angle_alpha  166.90287
_cell_angle_beta   166.90287
_cell_angle_gamma  18.56292
_cell_volume       290.16020
_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 0.05620 0.05620 0.00000 1.00000
  Sr2 Sr 0.94380 0.94380 0.00000 1.00000
  Ca1 Ca 0.21327 0.21327 0.00000 1.00000
  Ca2 Ca 0.78673 0.78673 0.00000 1.00000
  Ca3 Ca 0.36062 0.36062 0.00000 1.00000
  Ca4 Ca 0.63938 0.63938 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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