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Ca3(CdHg)4

Alexandria ALEX

Alex-ID: agm009354078 · Space group: Immm (#71)

Basic Information

Formula
Ca3(CdHg)4
Alex-ID
agm009354078
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.54
ų
Cell a
9.4563
Å
Cell b
9.4563
Å
Cell c
9.4563
Å
α angle
153.84
°
β angle
128.10
°
γ angle
59.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(CdHg)4
Ca
3.00 · 27.3%
Cd
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-14.4522
eV
Raw total energy
-14.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
5.6770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_631_spg2

Decomposition

CaCdHg2 CaCdHg CaCd6

Computed at

2024-05-03 15:18:22.305676

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: agm009354078).

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 agm009354078
data_agm009354078
_cell_length_a     9.45633
_cell_length_b     9.45633
_cell_length_c     9.45633
_cell_angle_alpha  153.83766
_cell_angle_beta   128.09545
_cell_angle_gamma  59.03450
_cell_volume       291.53799
_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 0.88088 0.38088 0.50000 1.00000
  Ca2 Ca 0.11912 0.61912 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.85242 0.16389 0.68854 1.00000
  Cd2 Cd 0.52465 0.83611 0.68854 1.00000
  Cd3 Cd 0.14758 0.83611 0.31146 1.00000
  Cd4 Cd 0.47535 0.16389 0.31146 1.00000
  Hg1 Hg 0.26086 0.26086 0.00000 1.00000
  Hg2 Hg 0.73914 0.73914 0.00000 1.00000
  Hg3 Hg 0.18739 0.00000 0.18739 1.00000
  Hg4 Hg 0.81261 0.00000 0.81261 1.00000
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