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CaCd4Hg

Alexandria ALEX

Alex-ID: agm003744652 · Space group: Cmcm (#63)

Basic Information

Formula
CaCd4Hg
Alex-ID
agm003744652
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.84
ų
Cell a
5.3594
Å
Cell b
8.1531
Å
Cell c
7.9023
Å
α angle
90.00
°
β angle
109.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd4Hg
Ca
2.00 · 16.7%
Cd
8.00 · 66.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-12.6641
eV
Raw total energy
-12.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.0835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

CaCd6 CaHg3

Computed at

2022-04-18 07:37:17.582284

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: agm003744652).

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 agm003744652
data_agm003744652
_cell_length_a     5.35939
_cell_length_b     8.15309
_cell_length_c     7.90229
_cell_angle_alpha  90.00000
_cell_angle_beta   109.82227
_cell_angle_gamma  90.00000
_cell_volume       324.83553
_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 0.37230 0.75000 0.74460 1.00000
  Ca2 Ca 0.62770 0.25000 0.25540 1.00000
  Cd1 Cd 0.22274 0.42323 0.44548 1.00000
  Cd2 Cd 0.77726 0.57677 0.55452 1.00000
  Cd3 Cd 0.22274 0.07677 0.44548 1.00000
  Cd4 Cd 0.77726 0.92323 0.55452 1.00000
  Cd5 Cd 0.57901 0.75000 0.15801 1.00000
  Cd6 Cd 0.42099 0.25000 0.84199 1.00000
  Cd7 Cd 0.00000 0.50000 0.00000 1.00000
  Cd8 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.15415 0.75000 0.30830 1.00000
  Hg2 Hg 0.84585 0.25000 0.69170 1.00000
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