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Sr(CdHg3)2

Alexandria ALEX

Alex-ID: agm005604749 · Space group: C2/m (#12)

Basic Information

Formula
Sr(CdHg3)2
Alex-ID
agm005604749
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.88
ų
Cell a
5.4431
Å
Cell b
5.4431
Å
Cell c
9.8571
Å
α angle
102.20
°
β angle
102.20
°
γ angle
57.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CdHg3)2
Sr
1.00 · 11.1%
Cd
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-7.0050
eV
Raw total energy
-7.0050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
2.7997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

SrCd11 SrHg3 Hg

Computed at

2023-07-09 15:29:06.434316

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: agm005604749).

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 agm005604749
data_agm005604749
_cell_length_a     5.44311
_cell_length_b     5.44311
_cell_length_c     9.85713
_cell_angle_alpha  102.19796
_cell_angle_beta   102.19993
_cell_angle_gamma  57.05405
_cell_volume       237.88310
_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 0.50000 1.00000
  Cd1 Cd 0.34174 0.34173 0.98550 1.00000
  Cd2 Cd 0.65826 0.65827 0.01450 1.00000
  Hg1 Hg 0.02593 0.02590 0.84905 1.00000
  Hg2 Hg 0.30417 0.30418 0.30315 1.00000
  Hg3 Hg 0.69583 0.69582 0.69685 1.00000
  Hg4 Hg 0.36371 0.36370 0.66229 1.00000
  Hg5 Hg 0.63629 0.63630 0.33771 1.00000
  Hg6 Hg 0.97407 0.97410 0.15095 1.00000
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