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CeCo2HgH6

Alexandria ALEX

Alex-ID: agm007694259 · Space group: P-1 (#2)

Basic Information

Formula
CeCo2HgH6
Alex-ID
agm007694259
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.68
ų
Cell a
4.3213
Å
Cell b
5.5270
Å
Cell c
5.7496
Å
α angle
111.39
°
β angle
109.57
°
γ angle
95.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCo2HgH6
Ce
1.00 · 10.0%
Co
2.00 · 20.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-41.4644
eV
Raw total energy
-41.4644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.4362
Total magnetisation
1.1901
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Ce(CoH3)2 Hg

Computed at

2024-05-29 07:43:03.471526

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: agm007694259).

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 agm007694259
data_agm007694259
_cell_length_a     4.32125
_cell_length_b     5.52703
_cell_length_c     5.74960
_cell_angle_alpha  111.39117
_cell_angle_beta   109.57018
_cell_angle_gamma  95.53165
_cell_volume       116.67720
_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 0.50000 0.00000 1.00000
  Co1 Co 0.20184 0.48917 0.37995 1.00000
  Co2 Co 0.79816 0.51083 0.62005 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.09015 0.66300 0.22062 1.00000
  H2 H 0.16960 0.66491 0.67510 1.00000
  H3 H 0.42765 0.32155 0.52816 1.00000
  H4 H 0.90985 0.33700 0.77938 1.00000
  H5 H 0.83040 0.33509 0.32490 1.00000
  H6 H 0.57235 0.67845 0.47184 1.00000
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