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CaCdHg5

Alexandria ALEX

Alex-ID: agm005750100 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaCdHg5
Alex-ID
agm005750100
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.47
ų
Cell a
4.9611
Å
Cell b
4.9611
Å
Cell c
7.5354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdHg5
Ca
1.00 · 14.3%
Cd
1.00 · 14.3%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.1756
eV/atom
Corrected total energy
-5.9598
eV
Raw total energy
-5.9598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

CaHg3 Hg Cd

Computed at

2023-07-13 20:40:11.641828

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: agm005750100).

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 agm005750100
data_agm005750100
_cell_length_a     4.96112
_cell_length_b     4.96112
_cell_length_c     7.53535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.46574
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.72041 1.00000
  Hg2 Hg 0.00000 0.50000 0.72041 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.27959 1.00000
  Hg5 Hg 0.50000 0.00000 0.27959 1.00000
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