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Ce3Hg2H

Alexandria ALEX

Alex-ID: agm003433262 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Hg2H
Alex-ID
agm003433262
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.03
ų
Cell a
5.6784
Å
Cell b
7.8833
Å
Cell c
8.1041
Å
α angle
80.06
°
β angle
61.36
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Hg2H
Ce
6.00 · 50.0%
Hg
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-45.7798
eV
Raw total energy
-45.7798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
33.0879
Total magnetisation
4.9492
μB

Additional Information

Prototype ID

AB2C3_1325_spg12

Decomposition

Ce2HgH2 CeHg Ce2Hg

Computed at

2022-02-13 09:16:43.732978

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: agm003433262).

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 agm003433262
data_agm003433262
_cell_length_a     5.67838
_cell_length_b     7.88333
_cell_length_c     8.10412
_cell_angle_alpha  80.06009
_cell_angle_beta   61.36122
_cell_angle_gamma  68.89055
_cell_volume       297.02822
_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 0.53777 0.65683 0.79818 1.00000
  Ce2 Ce 0.34538 1.00000 0.18631 1.00000
  Ce3 Ce 0.46223 0.34317 0.20182 1.00000
  Ce4 Ce 0.80540 0.65683 0.20182 1.00000
  Ce5 Ce 0.19460 0.34317 0.79818 1.00000
  Ce6 Ce 0.65462 0.00000 0.81369 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.15955 0.68090 0.50000 1.00000
  Hg4 Hg 0.84045 0.31910 0.50000 1.00000
  H1 H 0.74079 0.51842 1.00000 1.00000
  H2 H 0.25921 0.48158 0.00000 1.00000
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