Navigation

HEAS Data Platform · Materials Science Database

CePu3Hg4

Alexandria ALEX

Alex-ID: agm005977839 · Space group: P4/mmm (#123)

Basic Information

Formula
CePu3Hg4
Alex-ID
agm005977839
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.27
ų
Cell a
3.2904
Å
Cell b
3.2904
Å
Cell c
18.7742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3Hg4
Hg
4.00 · 50.0%
Ce
1.00 · 12.5%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1421
eV/atom
Corrected total energy
-51.5099
eV
Raw total energy
-51.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7416
Total magnetisation
5.0837
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

CePuHg4 Pu

Computed at

2023-09-21 15:40:02.203137

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: agm005977839).

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 agm005977839
data_agm005977839
_cell_length_a     3.29041
_cell_length_b     3.29041
_cell_length_c     18.77422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.26532
_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
  Hg1 Hg 0.00000 0.00000 0.87445 1.00000
  Hg2 Hg 0.00000 0.00000 0.12555 1.00000
  Hg3 Hg 0.00000 0.00000 0.37525 1.00000
  Hg4 Hg 0.00000 0.00000 0.62475 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.25013 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.74987 1.00000
Get direct link