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Sr6CaCd2

Alexandria ALEX

Alex-ID: agm005736859 · Space group: C2/m (#12)

Basic Information

Formula
Sr6CaCd2
Alex-ID
agm005736859
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.48
ų
Cell a
4.1611
Å
Cell b
7.5292
Å
Cell c
13.4967
Å
α angle
76.60
°
β angle
81.13
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CaCd2
Sr
6.00 · 66.7%
Ca
1.00 · 11.1%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.0966
eV/atom
Corrected total energy
-14.8561
eV
Raw total energy
-14.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
10.5256
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Ca5Cd3 Sr2Cd Sr

Computed at

2023-07-06 14:51:47.855582

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: agm005736859).

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 agm005736859
data_agm005736859
_cell_length_a     4.16108
_cell_length_b     7.52920
_cell_length_c     13.49669
_cell_angle_alpha  76.59948
_cell_angle_beta   81.13241
_cell_angle_gamma  73.95875
_cell_volume       393.47624
_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 0.68433 0.50901 0.12234 1.00000
  Sr2 Sr 0.31567 0.49099 0.87766 1.00000
  Sr3 Sr 0.32329 0.75951 0.59391 1.00000
  Sr4 Sr 0.96026 0.76115 0.31834 1.00000
  Sr5 Sr 0.03974 0.23885 0.68166 1.00000
  Sr6 Sr 0.67671 0.24049 0.40609 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.34561 0.11933 0.18946 1.00000
  Cd2 Cd 0.65439 0.88067 0.81054 1.00000
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