Navigation

HEAS Data Platform · Materials Science Database

Ce2PmHg8

Alexandria ALEX

Alex-ID: agm005993181 · Space group: Immm (#71)

Basic Information

Formula
Ce2PmHg8
Alex-ID
agm005993181
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.96
ų
Cell a
5.2474
Å
Cell b
7.3900
Å
Cell c
8.7657
Å
α angle
114.93
°
β angle
107.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmHg8
Ce
2.00 · 18.2%
Pm
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-22.2604
eV
Raw total energy
-22.2604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
17.2741
Total magnetisation
1.8725
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

CeHg3 PmHg3 CeHg2

Computed at

2023-09-25 12:10:00

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: agm005993181).

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 agm005993181
data_agm005993181
_cell_length_a     5.24739
_cell_length_b     7.39000
_cell_length_c     8.76569
_cell_angle_alpha  114.93365
_cell_angle_beta   107.41624
_cell_angle_gamma  90.00008
_cell_volume       290.96108
_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 0.19145 0.69146 0.38290 1.00000
  Ce2 Ce 0.80855 0.30854 0.61710 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.64651 0.85958 0.29301 1.00000
  Hg2 Hg 0.35347 0.56657 0.70695 1.00000
  Hg3 Hg 0.16012 0.16010 0.32024 1.00000
  Hg4 Hg 0.00000 0.28502 0.00001 1.00000
  Hg5 Hg 0.83988 0.83990 0.67976 1.00000
  Hg6 Hg 0.64653 0.43343 0.29305 1.00000
  Hg7 Hg 0.35349 0.14042 0.70699 1.00000
  Hg8 Hg 1.00000 0.71498 0.99999 1.00000
Get direct link