Navigation

HEAS Data Platform · Materials Science Database

Cd4(InHg)3

Alexandria ALEX

Alex-ID: agm005686370 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Cd4(InHg)3
Alex-ID
agm005686370
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
256.54
ų
Cell a
3.3623
Å
Cell b
8.7491
Å
Cell c
8.7491
Å
α angle
94.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4(InHg)3
Cd
4.00 · 40.0%
In
3.00 · 30.0%
Hg
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0699
eV/atom
Corrected total energy
-12.3870
eV
Raw total energy
-12.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Cd4In3 Hg

Computed at

2023-06-29 08:16:27.406537

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: agm005686370).

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 agm005686370
data_agm005686370
_cell_length_a     3.36231
_cell_length_b     8.74913
_cell_length_c     8.74913
_cell_angle_alpha  94.63309
_cell_angle_beta   89.99868
_cell_angle_gamma  90.00131
_cell_volume       256.53526
_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 1.00000 0.63460 0.36540 1.00000
  Cd2 Cd 0.00000 0.37241 0.62759 1.00000
  Cd3 Cd 0.00000 0.86339 0.87731 1.00000
  Cd4 Cd 0.00000 0.12269 0.13661 1.00000
  In1 In 1.00000 0.49904 0.99932 1.00000
  In2 In 1.00000 0.00068 0.50096 1.00000
  In3 In 0.50000 0.17036 0.82964 1.00000
  Hg1 Hg 0.50000 0.82763 0.17237 1.00000
  Hg2 Hg 0.50000 0.33869 0.32950 1.00000
  Hg3 Hg 0.50000 0.67050 0.66131 1.00000
Get direct link