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Ce4Hg2Os

Alexandria ALEX

Alex-ID: agm014774919 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Hg2Os
Alex-ID
agm014774919
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.23
ų
Cell a
5.8664
Å
Cell b
5.8664
Å
Cell c
8.2779
Å
α angle
69.67
°
β angle
110.33
°
γ angle
133.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Hg2Os
Ce
4.00 · 57.1%
Hg
2.00 · 28.6%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.2137
eV/atom
Corrected total energy
-37.1831
eV
Raw total energy
-37.1831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
19.9827
Total magnetisation
2.5456
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

CeHg Ce5HgOs2

Computed at

2025-06-10 21:59:15

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: agm014774919).

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 agm014774919
data_agm014774919
_cell_length_a     5.86643
_cell_length_b     5.86643
_cell_length_c     8.27787
_cell_angle_alpha  69.67001
_cell_angle_beta   110.32999
_cell_angle_gamma  133.84915
_cell_volume       190.23475
_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 0.06224 0.93776 0.34300 1.00000
  Ce2 Ce 0.93776 0.06224 0.65700 1.00000
  Ce3 Ce 0.32237 0.67763 0.94818 1.00000
  Ce4 Ce 0.67763 0.32237 0.05182 1.00000
  Hg1 Hg 0.35603 0.64397 0.35127 1.00000
  Hg2 Hg 0.64397 0.35603 0.64873 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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