Navigation

HEAS Data Platform · Materials Science Database

Ho2Cd3Hg

Alexandria ALEX

Alex-ID: agm005609228 · Space group: Fmmm (#69)

Basic Information

Formula
Ho2Cd3Hg
Alex-ID
agm005609228
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
290.43
ų
Cell a
6.0196
Å
Cell b
6.0196
Å
Cell c
9.2215
Å
α angle
102.22
°
β angle
102.22
°
γ angle
110.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Cd3Hg
Ho
4.00 · 33.3%
Cd
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.3200
eV/atom
Corrected total energy
-28.4179
eV
Raw total energy
-28.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.4691
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

Ho3(Cd2Hg)2 HoCd2

Computed at

2023-08-07 09:14:22.285633

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: agm005609228).

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 agm005609228
data_agm005609228
_cell_length_a     6.01961
_cell_length_b     6.01961
_cell_length_c     9.22151
_cell_angle_alpha  102.22431
_cell_angle_beta   102.22431
_cell_angle_gamma  110.56491
_cell_volume       290.42950
_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
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.74813 0.74813 0.00000 1.00000
  Ho3 Ho 0.75000 0.25000 0.50000 1.00000
  Ho4 Ho 0.25187 0.25187 1.00000 1.00000
  Cd1 Cd 0.66826 0.16552 0.83378 1.00000
  Cd2 Cd 0.83448 0.33174 0.16622 1.00000
  Cd3 Cd 0.33174 0.83448 0.16622 1.00000
  Cd4 Cd 0.16552 0.66826 0.83378 1.00000
  Cd5 Cd 0.83431 0.83431 0.66862 1.00000
  Cd6 Cd 0.16569 0.16569 0.33138 1.00000
  Hg1 Hg 0.33343 0.33343 0.66686 1.00000
  Hg2 Hg 0.66657 0.66657 0.33314 1.00000
Get direct link