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Sr6Cd2Ag

Alexandria ALEX

Alex-ID: agm005643414 · Space group: Fmmm (#69)

Basic Information

Formula
Sr6Cd2Ag
Alex-ID
agm005643414
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
356.20
ų
Cell a
5.7426
Å
Cell b
7.7167
Å
Cell c
9.1235
Å
α angle
83.27
°
β angle
71.66
°
γ angle
68.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Cd2Ag
Sr
6.00 · 66.7%
Cd
2.00 · 22.2%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-16.7081
eV
Raw total energy
-16.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2760
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Sr2Cd Sr5CdAg2 Sr

Computed at

2023-07-09 15:07:32.751123

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: agm005643414).

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 agm005643414
data_agm005643414
_cell_length_a     5.74260
_cell_length_b     7.71669
_cell_length_c     9.12354
_cell_angle_alpha  83.27497
_cell_angle_beta   71.65651
_cell_angle_gamma  68.15545
_cell_volume       356.20063
_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 0.97333 0.22589 0.82746 1.00000
  Sr2 Sr 0.30079 0.22587 0.17255 1.00000
  Sr3 Sr 0.69921 0.77413 0.82745 1.00000
  Sr4 Sr 0.36664 0.76673 0.50000 1.00000
  Sr5 Sr 0.63336 0.23327 0.50000 1.00000
  Sr6 Sr 0.02667 0.77411 0.17254 1.00000
  Cd1 Cd 0.32765 0.50000 0.84469 1.00000
  Cd2 Cd 0.67235 0.50000 0.15531 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
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