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Ca2CdHg3

Alexandria ALEX

Alex-ID: agm040263258 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2CdHg3
Alex-ID
agm040263258
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.86
ų
Cell a
8.0797
Å
Cell b
8.0797
Å
Cell c
3.9170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdHg3
Ca
2.00 · 33.3%
Cd
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.3602
eV/atom
Corrected total energy
-8.1718
eV
Raw total energy
-8.1718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.2613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

CaCdHg2 Ca3Hg4 CaCdHg

Computed at

2025-04-13 12:56:43

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: agm040263258).

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 agm040263258
data_agm040263258
_cell_length_a     8.07972
_cell_length_b     8.07972
_cell_length_c     3.91697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.44413
_cell_volume       155.86234
_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 0.83678 0.16322 0.00000 1.00000
  Ca2 Ca 0.16322 0.83678 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.33562 0.66438 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.66438 0.33562 0.50000 1.00000
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