Navigation

HEAS Data Platform · Materials Science Database

CePrHg3

Alexandria ALEX

Alex-ID: agm013386965 · Space group: P2_1/m (#11)

Basic Information

Formula
CePrHg3
Alex-ID
agm013386965
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.71
ų
Cell a
5.0555
Å
Cell b
6.8162
Å
Cell c
8.7794
Å
α angle
64.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrHg3
Ce
2.00 · 20.0%
Pr
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-0.3017
eV/atom
Corrected total energy
-26.6179
eV
Raw total energy
-26.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.2482
Total magnetisation
2.0187
μB

Additional Information

Prototype ID

ABC3_113_spg162

Decomposition

CePrHg4 PrHg Ce

Computed at

2024-05-28 16:12:13.759607

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: agm013386965).

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 agm013386965
data_agm013386965
_cell_length_a     5.05549
_cell_length_b     6.81623
_cell_length_c     8.77935
_cell_angle_alpha  64.34821
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.71421
_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 0.25000 0.80511 0.60116 1.00000
  Ce2 Ce 0.75000 0.19489 0.39884 1.00000
  Pr1 Pr 0.75000 0.80893 0.18822 1.00000
  Pr2 Pr 0.25000 0.19107 0.81178 1.00000
  Hg1 Hg 0.25000 0.12415 0.20123 1.00000
  Hg2 Hg 0.25000 0.45794 0.41274 1.00000
  Hg3 Hg 0.75000 0.35665 0.97527 1.00000
  Hg4 Hg 0.75000 0.87585 0.79877 1.00000
  Hg5 Hg 0.25000 0.64335 0.02473 1.00000
  Hg6 Hg 0.75000 0.54206 0.58726 1.00000
Get direct link