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Ce2YHg3

Alexandria ALEX

Alex-ID: agm017462667 · Space group: Imma (#74)

Basic Information

Formula
Ce2YHg3
Alex-ID
agm017462667
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
324.55
ų
Cell a
9.1530
Å
Cell b
9.1530
Å
Cell c
7.8922
Å
α angle
64.45
°
β angle
115.55
°
γ angle
146.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YHg3
Ce
4.00 · 33.3%
Y
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-42.8128
eV
Raw total energy
-42.8128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
33.5864
Total magnetisation
5.7740
μB

Additional Information

Prototype ID

AB2C3_5428_spg15

Decomposition

YHg CeHg

Computed at

2025-04-14 16:09:38

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: agm017462667).

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 agm017462667
data_agm017462667
_cell_length_a     9.15301
_cell_length_b     9.15301
_cell_length_c     7.89215
_cell_angle_alpha  64.44600
_cell_angle_beta   115.55400
_cell_angle_gamma  146.65024
_cell_volume       324.54830
_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 0.82295 0.17705 0.07298 1.00000
  Ce2 Ce 0.52002 0.47998 0.76994 1.00000
  Ce3 Ce 0.17705 0.82295 0.92702 1.00000
  Ce4 Ce 0.47998 0.52002 0.23006 1.00000
  Y1 Y 0.15901 0.84099 0.40903 1.00000
  Y2 Y 0.84099 0.15901 0.59097 1.00000
  Hg1 Hg 0.33175 0.66825 0.36559 1.00000
  Hg2 Hg 0.66826 0.33174 0.20204 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.66825 0.33175 0.63441 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.33174 0.66826 0.79796 1.00000
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