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Ce5(Ag2Hg)2

Alexandria ALEX

Alex-ID: agm005683987 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(Ag2Hg)2
Alex-ID
agm005683987
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.01
ų
Cell a
5.8928
Å
Cell b
5.8928
Å
Cell c
8.4430
Å
α angle
93.06
°
β angle
93.06
°
γ angle
69.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(Ag2Hg)2
Ce
5.00 · 45.5%
Ag
4.00 · 36.4%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.1159
eV/atom
Corrected total energy
-43.0710
eV
Raw total energy
-43.0710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
27.7209
Total magnetisation
5.2925
μB

Additional Information

Prototype ID

A2B4C5_654_spg12

Decomposition

CeAgHg Ce2Hg CeAg2

Computed at

2023-06-21 12:02:27.813092

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: agm005683987).

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 agm005683987
data_agm005683987
_cell_length_a     5.89280
_cell_length_b     5.89279
_cell_length_c     8.44305
_cell_angle_alpha  93.05553
_cell_angle_beta   93.05553
_cell_angle_gamma  69.48479
_cell_volume       274.01281
_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 0.59194 0.13061 0.75041 1.00000
  Ce2 Ce 0.40806 0.86939 0.24959 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.13061 0.59194 0.75041 1.00000
  Ce5 Ce 0.86939 0.40806 0.24959 1.00000
  Ag1 Ag 0.36805 0.36805 0.42051 1.00000
  Ag2 Ag 0.63195 0.63195 0.57949 1.00000
  Ag3 Ag 0.62459 0.62459 0.91555 1.00000
  Ag4 Ag 0.37541 0.37541 0.08445 1.00000
  Hg1 Hg 0.11414 0.11414 0.89360 1.00000
  Hg2 Hg 0.88586 0.88586 0.10640 1.00000
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