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Ce2Hg4H

Alexandria ALEX

Alex-ID: agm096503433 · Space group: Pmmm (#47)

Basic Information

Formula
Ce2Hg4H
Alex-ID
agm096503433
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
165.57
ų
Cell a
3.8577
Å
Cell b
4.9786
Å
Cell c
8.6207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Hg4H
Ce
2.00 · 28.6%
Hg
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-18.0728
eV
Raw total energy
-18.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
12.0424
Total magnetisation
1.4285
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

CeHg3 CeH3 CeHg2

Computed at

2025-04-10 19:52:26

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: agm096503433).

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 agm096503433
data_agm096503433
_cell_length_a     3.85766
_cell_length_b     4.97864
_cell_length_c     8.62073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.56879
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.33190 1.00000
  Hg2 Hg 0.00000 0.00000 0.83456 1.00000
  Hg3 Hg 0.00000 0.00000 0.16544 1.00000
  Hg4 Hg 0.00000 0.50000 0.66810 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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