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Ce5AgHgOs2

Alexandria ALEX

Alex-ID: agm005176687 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ce5AgHgOs2
Alex-ID
agm005176687
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
455.73
ų
Cell a
7.8042
Å
Cell b
7.8042
Å
Cell c
9.2974
Å
α angle
114.82
°
β angle
114.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5AgHgOs2
Ce
10.00 · 55.6%
Ag
2.00 · 11.1%
Hg
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.1355
eV/atom
Corrected total energy
-113.1211
eV
Raw total energy
-113.1211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
43.0271
Total magnetisation
5.1211
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ce5HgOs2 CeAgHg CeAg2 CeOs2

Computed at

2023-01-06 13:23:02.555986

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: agm005176687).

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 agm005176687
data_agm005176687
_cell_length_a     7.80417
_cell_length_b     7.80417
_cell_length_c     9.29740
_cell_angle_alpha  114.81543
_cell_angle_beta   114.81543
_cell_angle_gamma  90.00000
_cell_volume       455.72708
_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 0.91201 0.41201 0.24552 1.00000
  Ce2 Ce 0.66648 0.16648 0.75448 1.00000
  Ce3 Ce 0.08799 0.58799 0.75448 1.00000
  Ce4 Ce 0.16648 0.08799 0.75448 1.00000
  Ce5 Ce 0.58799 0.66648 0.75448 1.00000
  Ce6 Ce 0.83352 0.91201 0.24552 1.00000
  Ce7 Ce 0.41201 0.33352 0.24552 1.00000
  Ce8 Ce 0.33352 0.83352 0.24552 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.25000 0.25000 0.50000 1.00000
  Hg2 Hg 0.75000 0.75000 0.50000 1.00000
  Os1 Os 0.11863 0.38137 0.00000 1.00000
  Os2 Os 0.61863 0.11863 1.00000 1.00000
  Os3 Os 0.38137 0.88137 0.00000 1.00000
  Os4 Os 0.88137 0.61863 0.00000 1.00000
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