Navigation

HEAS Data Platform · Materials Science Database

Ce6PuFeHg2

Alexandria ALEX

Alex-ID: agm004933554 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce6PuFeHg2
Alex-ID
agm004933554
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
265.53
ų
Cell a
7.2106
Å
Cell b
7.2106
Å
Cell c
7.2198
Å
α angle
60.00
°
β angle
60.00
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuFeHg2
Ce
6.00 · 60.0%
Pu
1.00 · 10.0%
Fe
1.00 · 10.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-61.4282
eV
Raw total energy
-61.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.7398
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CeHg2 PuFe2 Ce6PuHg2 CeFe

Computed at

2022-07-22 16:01:01.376514

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: agm004933554).

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 agm004933554
data_agm004933554
_cell_length_a     7.21058
_cell_length_b     7.21057
_cell_length_c     7.21978
_cell_angle_alpha  59.99573
_cell_angle_beta   59.99566
_cell_angle_gamma  89.93984
_cell_volume       265.53358
_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 0.25890 0.25890 0.48278 1.00000
  Ce2 Ce 0.74193 0.74163 0.99998 1.00000
  Ce3 Ce 0.25814 0.74217 0.99999 1.00000
  Ce4 Ce 0.74186 0.25782 0.00001 1.00000
  Ce5 Ce 0.25807 0.25837 0.00003 1.00000
  Ce6 Ce 0.74110 0.74110 0.51722 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 1.00000 1.00000 0.00000 1.00000
  Hg1 Hg 0.74994 0.25009 0.49997 1.00000
  Hg2 Hg 0.25007 0.74991 0.50002 1.00000
Get direct link