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CeY6Hg2H

Alexandria ALEX

Alex-ID: agm007229923 · Space group: R-3 (#148)

Basic Information

Formula
CeY6Hg2H
Alex-ID
agm007229923
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
339.31
ų
Cell a
9.5661
Å
Cell b
9.5661
Å
Cell c
9.5661
Å
α angle
40.94
°
β angle
40.94
°
γ angle
40.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY6Hg2H
Ce
1.00 · 10.0%
Y
6.00 · 60.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5821
eV/atom
Formation energy
0.2378
eV/atom
Corrected total energy
-46.2956
eV
Raw total energy
-46.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.2893
Total magnetisation
2.7829
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Y2Hg Ce YH2 Y

Computed at

2024-06-04 05:33:48.186821

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: agm007229923).

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 agm007229923
data_agm007229923
_cell_length_a     9.56613
_cell_length_b     9.56613
_cell_length_c     9.56613
_cell_angle_alpha  40.94133
_cell_angle_beta   40.94133
_cell_angle_gamma  40.94133
_cell_volume       339.31412
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.81977 0.28095 0.73312 1.00000
  Y2 Y 0.73312 0.81977 0.28095 1.00000
  Y3 Y 0.28095 0.73312 0.81977 1.00000
  Y4 Y 0.71905 0.26688 0.18023 1.00000
  Y5 Y 0.26688 0.18023 0.71905 1.00000
  Y6 Y 0.18023 0.71905 0.26688 1.00000
  Hg1 Hg 0.28784 0.28784 0.28784 1.00000
  Hg2 Hg 0.71216 0.71216 0.71216 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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