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Sr(CaCd3)2

Alexandria ALEX

Alex-ID: agm079138024 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr(CaCd3)2
Alex-ID
agm079138024
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
248.98
ų
Cell a
5.0448
Å
Cell b
5.0448
Å
Cell c
11.2965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CaCd3)2
Sr
1.00 · 11.1%
Ca
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.3337
eV/atom
Corrected total energy
-14.2380
eV
Raw total energy
-14.2380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
5.9057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3623_spg2

Decomposition

CaCd2 SrCd2

Computed at

2025-01-09 00:39:58

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: agm079138024).

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 agm079138024
data_agm079138024
_cell_length_a     5.04480
_cell_length_b     5.04480
_cell_length_c     11.29655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.98013
_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 0.00000 0.00000 0.65989 1.00000
  Ca2 Ca 0.00000 0.00000 0.34011 1.00000
  Cd1 Cd 0.66667 0.33333 0.81074 1.00000
  Cd2 Cd 0.33333 0.66667 0.18926 1.00000
  Cd3 Cd 0.33333 0.66667 0.81074 1.00000
  Cd4 Cd 0.66667 0.33333 0.18926 1.00000
  Cd5 Cd 0.66667 0.33333 0.50000 1.00000
  Cd6 Cd 0.33333 0.66667 0.50000 1.00000
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