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Sr3Cd7Hg4

Alexandria ALEX

Alex-ID: agm005698175 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Cd7Hg4
Alex-ID
agm005698175
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.87
ų
Cell a
4.9694
Å
Cell b
9.2951
Å
Cell c
9.4021
Å
α angle
65.84
°
β angle
74.68
°
γ angle
74.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd7Hg4
Sr
3.00 · 21.4%
Cd
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2974
eV/atom
Corrected total energy
-17.1406
eV
Raw total energy
-17.1406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0738
eV
DOS at Fermi level
5.0658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Sr3Cd7Hg4

Computed at

2023-06-29 17:49:48.417875

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: agm005698175).

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 agm005698175
data_agm005698175
_cell_length_a     4.96941
_cell_length_b     9.29508
_cell_length_c     9.40211
_cell_angle_alpha  65.84361
_cell_angle_beta   74.67636
_cell_angle_gamma  74.49549
_cell_volume       375.87217
_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 0.29370 0.20530 0.20730 1.00000
  Sr2 Sr 0.70630 0.79470 0.79270 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.34057 0.80482 0.51403 1.00000
  Cd2 Cd 0.49775 0.18406 0.82045 1.00000
  Cd3 Cd 0.86105 0.35175 0.92615 1.00000
  Cd4 Cd 0.65943 0.19518 0.48597 1.00000
  Cd5 Cd 0.13895 0.64825 0.07385 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.50225 0.81594 0.17955 1.00000
  Hg1 Hg 0.66068 0.47575 0.20289 1.00000
  Hg2 Hg 0.33932 0.52425 0.79711 1.00000
  Hg3 Hg 0.86290 0.92689 0.34732 1.00000
  Hg4 Hg 0.13710 0.07311 0.65268 1.00000
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