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CeHoHg6

Alexandria ALEX

Alex-ID: agm003772668 · Space group: Amm2 (#38)

Basic Information

Formula
CeHoHg6
Alex-ID
agm003772668
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
198.69
ų
Cell a
5.0338
Å
Cell b
6.7462
Å
Cell c
6.7462
Å
α angle
119.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHoHg6
Ce
1.00 · 12.5%
Ho
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-14.8215
eV
Raw total energy
-14.8215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.1580
Total magnetisation
1.1447
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CeHg3 HoHg3

Computed at

2022-04-19 23:17:41.740020

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: agm003772668).

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 agm003772668
data_agm003772668
_cell_length_a     5.03377
_cell_length_b     6.74617
_cell_length_c     6.74617
_cell_angle_alpha  119.85313
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.69141
_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
  Ce1 Ce 0.50000 0.41436 0.58564 1.00000
  Ho1 Ho 0.00000 0.08600 0.91400 1.00000
  Hg1 Hg 0.00000 0.07435 0.41057 1.00000
  Hg2 Hg 0.00000 0.58943 0.92565 1.00000
  Hg3 Hg 0.00000 0.58486 0.41514 1.00000
  Hg4 Hg 0.50000 0.41673 0.08555 1.00000
  Hg5 Hg 0.50000 0.91445 0.58327 1.00000
  Hg6 Hg 0.50000 0.91953 0.08047 1.00000
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