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SrCa5Cd6

Alexandria ALEX

Alex-ID: agm006086366 · Space group: Cmmm (#65)

Basic Information

Formula
SrCa5Cd6
Alex-ID
agm006086366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.51
ų
Cell a
5.5232
Å
Cell b
7.6643
Å
Cell c
8.6981
Å
α angle
90.00
°
β angle
108.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa5Cd6
Sr
1.00 · 8.3%
Ca
5.00 · 41.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.3431
eV/atom
Corrected total energy
-21.3585
eV
Raw total energy
-21.3585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
9.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CaCd SrCd

Computed at

2023-08-19 23:24:38.784719

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: agm006086366).

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 agm006086366
data_agm006086366
_cell_length_a     5.52317
_cell_length_b     7.66434
_cell_length_c     8.69814
_cell_angle_alpha  89.99978
_cell_angle_beta   108.33551
_cell_angle_gamma  90.00037
_cell_volume       349.51161
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.66541 0.50000 0.32981 1.00000
  Ca2 Ca 0.33230 1.00000 0.66531 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66770 0.00000 0.33469 1.00000
  Ca5 Ca 0.33459 0.50000 0.67019 1.00000
  Cd1 Cd 0.82887 0.74357 0.65943 1.00000
  Cd2 Cd 0.82887 0.25642 0.65943 1.00000
  Cd3 Cd 0.50001 0.25888 1.00000 1.00000
  Cd4 Cd 0.49999 0.74112 0.00000 1.00000
  Cd5 Cd 0.17113 0.74358 0.34057 1.00000
  Cd6 Cd 0.17113 0.25643 0.34057 1.00000
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