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SrAl3Cd

Alexandria ALEX

Alex-ID: agm070541191 · Space group: I4mm (#107)

Basic Information

Formula
SrAl3Cd
Alex-ID
agm070541191
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
115.58
ų
Cell a
6.7709
Å
Cell b
6.7709
Å
Cell c
6.7709
Å
α angle
142.25
°
β angle
142.25
°
γ angle
54.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl3Cd
Sr
1.00 · 20.0%
Al
3.00 · 60.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.2239
eV/atom
Corrected total energy
-14.9692
eV
Raw total energy
-14.9692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_330_spg8

Decomposition

SrAl4 Sr2Cd17 Sr3Cd11

Computed at

2025-04-15 16:18:08

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: agm070541191).

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 agm070541191
data_agm070541191
_cell_length_a     6.77094
_cell_length_b     6.77094
_cell_length_c     6.77094
_cell_angle_alpha  142.24504
_cell_angle_beta   142.24504
_cell_angle_gamma  54.45987
_cell_volume       115.57574
_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 0.00469 0.00469 0.00000 1.00000
  Al1 Al 0.74493 0.24493 0.50000 1.00000
  Al2 Al 0.24493 0.74493 0.50000 1.00000
  Al3 Al 0.61418 0.61418 0.00000 1.00000
  Cd1 Cd 0.38869 0.38869 0.00000 1.00000
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