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Ce3Hg3Os

Alexandria ALEX

Alex-ID: agm048962199 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ce3Hg3Os
Alex-ID
agm048962199
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
733.87
ų
Cell a
10.1246
Å
Cell b
10.1246
Å
Cell c
10.1246
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Hg3Os
Ce
12.00 · 42.9%
Hg
12.00 · 42.9%
Os
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-127.7695
eV
Raw total energy
-127.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
68.1959
Total magnetisation
7.4815
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ce5HgOs2 CeHg2 CeOs2

Computed at

2024-12-16 15:11:27

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: agm048962199).

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 agm048962199
data_agm048962199
_cell_length_a     10.12459
_cell_length_b     10.12459
_cell_length_c     10.12459
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       733.86739
_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 0.54434 0.54434 0.95566 1.00000
  Ce2 Ce 0.29434 0.70566 0.70566 1.00000
  Ce3 Ce 0.70566 0.29434 0.29434 1.00000
  Ce4 Ce 0.29434 0.29434 0.70566 1.00000
  Ce5 Ce 0.70566 0.29434 0.70566 1.00000
  Ce6 Ce 0.29434 0.70566 0.29434 1.00000
  Ce7 Ce 0.54434 0.95566 0.54434 1.00000
  Ce8 Ce 0.95566 0.54434 0.54434 1.00000
  Ce9 Ce 0.54434 0.95566 0.95566 1.00000
  Ce10 Ce 0.95566 0.54434 0.95566 1.00000
  Ce11 Ce 0.70566 0.70566 0.29434 1.00000
  Ce12 Ce 0.95566 0.95566 0.54434 1.00000
  Hg1 Hg 0.33834 0.33834 0.33834 1.00000
  Hg2 Hg 0.26503 0.91166 0.91166 1.00000
  Hg3 Hg 0.91166 0.91166 0.26503 1.00000
  Hg4 Hg 0.91166 0.26503 0.91166 1.00000
  Hg5 Hg 0.33834 0.33834 0.98497 1.00000
  Hg6 Hg 0.33834 0.98497 0.33834 1.00000
  Hg7 Hg 0.98497 0.33834 0.33834 1.00000
  Hg8 Hg 0.91166 0.91166 0.91166 1.00000
  Hg9 Hg 0.12500 0.12500 0.12500 1.00000
  Hg10 Hg 0.62500 0.12500 0.12500 1.00000
  Hg11 Hg 0.12500 0.12500 0.62500 1.00000
  Hg12 Hg 0.12500 0.62500 0.12500 1.00000
  Os1 Os 0.62500 0.62500 0.62500 1.00000
  Os2 Os 0.12500 0.62500 0.62500 1.00000
  Os3 Os 0.62500 0.62500 0.12500 1.00000
  Os4 Os 0.62500 0.12500 0.62500 1.00000
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