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CePrHg6

Alexandria ALEX

Alex-ID: agm003772640 · Space group: P-6m2 (#187)

Basic Information

Formula
CePrHg6
Alex-ID
agm003772640
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
206.28
ų
Cell a
5.0743
Å
Cell b
6.8497
Å
Cell c
6.8497
Å
α angle
119.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrHg6
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.3069
eV/atom
Corrected total energy
-15.3389
eV
Raw total energy
-15.3389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.7226
Total magnetisation
1.1560
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CePrHg4 Hg

Computed at

2022-04-23 07:48:03.451316

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: agm003772640).

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 agm003772640
data_agm003772640
_cell_length_a     5.07433
_cell_length_b     6.84968
_cell_length_c     6.84968
_cell_angle_alpha  119.95321
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.27879
_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 0.00000 0.08496 0.91504 1.00000
  Pr1 Pr 0.50000 0.41479 0.58521 1.00000
  Hg1 Hg 0.00000 0.07141 0.40930 1.00000
  Hg2 Hg 0.00000 0.59070 0.92859 1.00000
  Hg3 Hg 0.00000 0.58651 0.41349 1.00000
  Hg4 Hg 0.50000 0.42213 0.08748 1.00000
  Hg5 Hg 0.50000 0.91252 0.57787 1.00000
  Hg6 Hg 0.50000 0.91667 0.08333 1.00000
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