Navigation

HEAS Data Platform · Materials Science Database

Ca3CdHg7

Alexandria ALEX

Alex-ID: agm005994973 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca3CdHg7
Alex-ID
agm005994973
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
604.57
ų
Cell a
3.9625
Å
Cell b
10.6517
Å
Cell c
14.5782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CdHg7
Ca
6.00 · 27.3%
Cd
2.00 · 9.1%
Hg
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-24.8059
eV
Raw total energy
-24.8059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
9.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_170_spg63

Decomposition

CaCdHg2 Ca3Hg4 CaHg3

Computed at

2023-08-11 18:29:05.847300

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: agm005994973).

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 agm005994973
data_agm005994973
_cell_length_a     3.96249
_cell_length_b     10.65173
_cell_length_c     14.57819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.71958
_cell_volume       604.57030
_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 0.08918 0.17837 0.43449 1.00000
  Ca2 Ca 0.91082 0.82163 0.56551 1.00000
  Ca3 Ca 0.26826 0.53653 0.75000 1.00000
  Ca4 Ca 0.73174 0.46347 0.25000 1.00000
  Ca5 Ca 0.08918 0.17837 0.06551 1.00000
  Ca6 Ca 0.91082 0.82163 0.93449 1.00000
  Cd1 Cd 0.95310 0.90620 0.25000 1.00000
  Cd2 Cd 0.04690 0.09380 0.75000 1.00000
  Hg1 Hg 0.41847 0.83694 0.75000 1.00000
  Hg2 Hg 0.58153 0.16306 0.25000 1.00000
  Hg3 Hg 0.46870 0.93740 0.40336 1.00000
  Hg4 Hg 0.53130 0.06260 0.59664 1.00000
  Hg5 Hg 0.53130 0.06260 0.90336 1.00000
  Hg6 Hg 0.46870 0.93740 0.09664 1.00000
  Hg7 Hg 0.33262 0.66523 0.35257 1.00000
  Hg8 Hg 0.66738 0.33477 0.64743 1.00000
  Hg9 Hg 0.29443 0.58887 0.54711 1.00000
  Hg10 Hg 0.70557 0.41113 0.45289 1.00000
  Hg11 Hg 0.70557 0.41113 0.04711 1.00000
  Hg12 Hg 0.29443 0.58887 0.95289 1.00000
  Hg13 Hg 0.33262 0.66523 0.14743 1.00000
  Hg14 Hg 0.66738 0.33477 0.85257 1.00000
Get direct link