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Sr6CdHg2

Alexandria ALEX

Alex-ID: agm017481013 · Space group: Fmmm (#69)

Basic Information

Formula
Sr6CdHg2
Alex-ID
agm017481013
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
356.19
ų
Cell a
11.2215
Å
Cell b
9.1307
Å
Cell c
7.6921
Å
α angle
83.21
°
β angle
53.90
°
γ angle
42.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CdHg2
Sr
6.00 · 66.7%
Cd
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.3123
eV/atom
Corrected total energy
-14.5933
eV
Raw total energy
-14.5933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.2721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Sr2Cd Sr4Hg3 Sr

Computed at

2024-12-23 19:13:59

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: agm017481013).

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 agm017481013
data_agm017481013
_cell_length_a     11.22148
_cell_length_b     9.13066
_cell_length_c     7.69213
_cell_angle_alpha  83.20655
_cell_angle_beta   53.89745
_cell_angle_gamma  42.89600
_cell_volume       356.18664
_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 0.03392 0.30277 0.69723 1.00000
  Sr2 Sr 0.69723 0.96608 0.03392 1.00000
  Sr3 Sr 0.30277 0.03392 0.96608 1.00000
  Sr4 Sr 0.63683 0.36317 0.63683 1.00000
  Sr5 Sr 0.36317 0.63683 0.36317 1.00000
  Sr6 Sr 0.96608 0.69723 0.30277 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66402 0.66402 0.33598 1.00000
  Hg2 Hg 0.33598 0.33598 0.66402 1.00000
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