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Ce8Hg2Os3

Alexandria ALEX

Alex-ID: agm005643979 · Space group: P2/m (#10)

Basic Information

Formula
Ce8Hg2Os3
Alex-ID
agm005643979
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
324.05
ų
Cell a
4.6929
Å
Cell b
8.8992
Å
Cell c
8.0373
Å
α angle
105.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Hg2Os3
Ce
8.00 · 61.5%
Hg
2.00 · 15.4%
Os
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-83.7410
eV
Raw total energy
-83.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
24.3695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_329_spg10

Decomposition

CeHg Ce5HgOs2

Computed at

2023-06-15 21:53:18.374002

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: agm005643979).

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 agm005643979
data_agm005643979
_cell_length_a     4.69295
_cell_length_b     8.89920
_cell_length_c     8.03726
_cell_angle_alpha  105.11435
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99995
_cell_volume       324.05220
_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 0.00001 0.55957 0.24183 1.00000
  Ce2 Ce 0.99999 0.44043 0.75817 1.00000
  Ce3 Ce 1.00000 0.12357 0.22797 1.00000
  Ce4 Ce 0.00000 0.87643 0.77203 1.00000
  Ce5 Ce 0.50000 0.63363 0.92932 1.00000
  Ce6 Ce 0.50000 0.07621 0.68501 1.00000
  Ce7 Ce 0.50000 0.92379 0.31499 1.00000
  Ce8 Ce 0.50000 0.36637 0.07068 1.00000
  Hg1 Hg 0.49999 0.33138 0.46818 1.00000
  Hg2 Hg 0.50001 0.66862 0.53182 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 1.00000 0.20545 0.91382 1.00000
  Os3 Os 0.00000 0.79455 0.08618 1.00000
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