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Ce5HgOs3

Alexandria ALEX

Alex-ID: agm072619086 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce5HgOs3
Alex-ID
agm072619086
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
216.34
ų
Cell a
5.8010
Å
Cell b
5.8010
Å
Cell c
7.4234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5HgOs3
Ce
5.00 · 55.6%
Hg
1.00 · 11.1%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.2167
eV/atom
Corrected total energy
-65.6702
eV
Raw total energy
-65.6702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
15.8553
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

CeHg2 Ce5HgOs2 CeOs2

Computed at

2024-09-23 21:43:16.619774

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: agm072619086).

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 agm072619086
data_agm072619086
_cell_length_a     5.80100
_cell_length_b     5.80100
_cell_length_c     7.42337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.34064
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.80573 1.00000
  Ce3 Ce 0.33333 0.66667 0.19427 1.00000
  Ce4 Ce 0.33333 0.66667 0.80573 1.00000
  Ce5 Ce 0.66667 0.33333 0.19427 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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