Navigation

HEAS Data Platform · Materials Science Database

Cs2CdHg12

Alexandria ALEX

Alex-ID: agm005778841 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Cs2CdHg12
Alex-ID
agm005778841
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,018.86
ų
Cell a
7.4065
Å
Cell b
7.4065
Å
Cell c
18.5730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdHg12
Cs
4.00 · 13.3%
Cd
2.00 · 6.7%
Hg
24.00 · 80.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.0836
eV/atom
Corrected total energy
-16.4422
eV
Raw total energy
-16.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_6_spg125

Decomposition

Cs2CdHg6 Hg

Computed at

2023-07-16 17:02:01.447003

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: agm005778841).

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 agm005778841
data_agm005778841
_cell_length_a     7.40653
_cell_length_b     7.40653
_cell_length_c     18.57303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1018.85560
_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
  Cs1 Cs 0.50000 0.00000 0.24623 1.00000
  Cs2 Cs 0.00000 0.50000 0.24623 1.00000
  Cs3 Cs 0.00000 0.50000 0.75377 1.00000
  Cs4 Cs 0.50000 0.00000 0.75377 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.82150 1.00000
  Hg2 Hg 0.00000 0.00000 0.82150 1.00000
  Hg3 Hg 0.74987 0.75013 0.91427 1.00000
  Hg4 Hg 0.24987 0.74987 0.91427 1.00000
  Hg5 Hg 0.00000 0.00000 0.35209 1.00000
  Hg6 Hg 0.25013 0.75013 0.08573 1.00000
  Hg7 Hg 0.84332 0.34332 0.56490 1.00000
  Hg8 Hg 0.50000 0.50000 0.35209 1.00000
  Hg9 Hg 0.25013 0.24987 0.91427 1.00000
  Hg10 Hg 0.75013 0.74987 0.08573 1.00000
  Hg11 Hg 0.34332 0.15668 0.56490 1.00000
  Hg12 Hg 0.65668 0.15668 0.43510 1.00000
  Hg13 Hg 0.00000 0.00000 0.64791 1.00000
  Hg14 Hg 0.15668 0.34332 0.43510 1.00000
  Hg15 Hg 0.24987 0.25013 0.08573 1.00000
  Hg16 Hg 0.84332 0.65668 0.43510 1.00000
  Hg17 Hg 0.65668 0.84332 0.56490 1.00000
  Hg18 Hg 0.00000 0.00000 0.17850 1.00000
  Hg19 Hg 0.15668 0.65668 0.56490 1.00000
  Hg20 Hg 0.50000 0.50000 0.64791 1.00000
  Hg21 Hg 0.75013 0.25013 0.91427 1.00000
  Hg22 Hg 0.50000 0.50000 0.17850 1.00000
  Hg23 Hg 0.34332 0.84332 0.43510 1.00000
  Hg24 Hg 0.74987 0.24987 0.08573 1.00000
Get direct link