Navigation

HEAS Data Platform · Materials Science Database

Ca3Cd3Hg8

Alexandria ALEX

Alex-ID: agm005680847 · Space group: Immm (#71)

Basic Information

Formula
Ca3Cd3Hg8
Alex-ID
agm005680847
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
359.98
ų
Cell a
4.8189
Å
Cell b
10.3532
Å
Cell c
9.2014
Å
α angle
124.24
°
β angle
105.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd3Hg8
Ca
3.00 · 21.4%
Cd
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-15.0910
eV
Raw total energy
-15.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
6.3913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CaCd6 CaHg3 Cd

Computed at

2023-06-29 09:54:04.034024

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: agm005680847).

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 agm005680847
data_agm005680847
_cell_length_a     4.81886
_cell_length_b     10.35321
_cell_length_c     9.20135
_cell_angle_alpha  124.23522
_cell_angle_beta   105.18022
_cell_angle_gamma  90.00000
_cell_volume       359.98225
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.21655 0.21655 0.43309 1.00000
  Ca3 Ca 0.78345 0.78345 0.56691 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.83632 1.00000 1.00000
  Cd3 Cd 1.00000 0.16368 0.00000 1.00000
  Hg1 Hg 0.35210 0.05124 0.70421 1.00000
  Hg2 Hg 0.64790 0.94876 0.29579 1.00000
  Hg3 Hg 0.35210 0.65297 0.70421 1.00000
  Hg4 Hg 0.64790 0.34703 0.29579 1.00000
  Hg5 Hg 0.14467 0.78198 0.28933 1.00000
  Hg6 Hg 0.85533 0.21802 0.71067 1.00000
  Hg7 Hg 0.14467 0.50735 0.28933 1.00000
  Hg8 Hg 0.85533 0.49265 0.71067 1.00000
Get direct link