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CeAg2Hg

Alexandria ALEX

Alex-ID: agm005643694 · Space group: Amm2 (#38)

Basic Information

Formula
CeAg2Hg
Alex-ID
agm005643694
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
186.05
ų
Cell a
4.5583
Å
Cell b
5.7212
Å
Cell c
7.7779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAg2Hg
Ce
2.00 · 25.0%
Ag
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1605
eV/atom
Corrected total energy
-25.2785
eV
Raw total energy
-25.2785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.2904
Total magnetisation
1.9025
μB

Additional Information

Prototype ID

ABC2_1050_spg63

Decomposition

CeAgHg Ag

Computed at

2023-07-11 19:32:31.791114

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: agm005643694).

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 agm005643694
data_agm005643694
_cell_length_a     4.55825
_cell_length_b     5.72120
_cell_length_c     7.77794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.47600
_cell_volume       186.04897
_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 0.74339 0.48677 0.50000 1.00000
  Ce2 Ce 0.59109 0.18219 0.00000 1.00000
  Ag1 Ag 0.03238 0.06476 0.69037 1.00000
  Ag2 Ag 0.03238 0.06476 0.30963 1.00000
  Ag3 Ag 0.88604 0.77209 0.00000 1.00000
  Ag4 Ag 0.45358 0.90716 0.50000 1.00000
  Hg1 Hg 0.29493 0.58986 0.80104 1.00000
  Hg2 Hg 0.29493 0.58986 0.19896 1.00000
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