Navigation

HEAS Data Platform · Materials Science Database

CdInHg3

Alexandria ALEX

Alex-ID: agm003705482 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CdInHg3
Alex-ID
agm003705482
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
279.58
ų
Cell a
4.8536
Å
Cell b
6.3702
Å
Cell c
9.0428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInHg3
Cd
2.00 · 20.0%
In
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
0.0897
eV/atom
Corrected total energy
-8.6552
eV
Raw total energy
-8.6552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_246_spg59

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2022-04-15 14:07:49.916690

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: agm003705482).

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 agm003705482
data_agm003705482
_cell_length_a     4.85358
_cell_length_b     6.37016
_cell_length_c     9.04275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00049
_cell_volume       279.58447
_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
  Cd1 Cd 0.75000 0.75000 0.32612 1.00000
  Cd2 Cd 0.25000 0.25000 0.67388 1.00000
  In1 In 0.75000 0.25000 0.21072 1.00000
  In2 In 0.25000 0.75000 0.78928 1.00000
  Hg1 Hg 0.75000 0.75000 0.00309 1.00000
  Hg2 Hg 0.25000 0.25000 0.99691 1.00000
  Hg3 Hg 0.75000 0.99321 0.63295 1.00000
  Hg4 Hg 0.75000 0.50679 0.63295 1.00000
  Hg5 Hg 0.25000 0.00679 0.36705 1.00000
  Hg6 Hg 0.25000 0.49321 0.36705 1.00000
Get direct link