Navigation

HEAS Data Platform · Materials Science Database

Ce2PuH7

Alexandria ALEX

Alex-ID: agm006209451 · Space group: Imm2 (#44)

Basic Information

Formula
Ce2PuH7
Alex-ID
agm006209451
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
116.73
ų
Cell a
6.5945
Å
Cell b
6.5905
Å
Cell c
6.5888
Å
α angle
146.23
°
β angle
59.71
°
γ angle
132.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuH7
H
7.00 · 70.0%
Ce
2.00 · 20.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.5606
eV/atom
Corrected total energy
-54.4836
eV
Raw total energy
-54.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.8363
Total magnetisation
7.0898
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

Ce4H9 Pu2H5

Computed at

2023-12-16 18:22:00

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: agm006209451).

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 agm006209451
data_agm006209451
_cell_length_a     6.59450
_cell_length_b     6.59046
_cell_length_c     6.58878
_cell_angle_alpha  146.22708
_cell_angle_beta   59.71262
_cell_angle_gamma  132.27814
_cell_volume       116.72613
_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
  H1 H 0.19308 0.80307 0.11963 1.00000
  H2 H 0.86121 0.81706 0.77338 1.00000
  H3 H 0.33847 0.29473 0.77342 1.00000
  H4 H 0.03944 0.32115 0.44777 1.00000
  H5 H 0.50935 0.78997 0.44778 1.00000
  H6 H 0.69833 0.30879 0.11970 1.00000
  H7 H 0.77315 0.55514 0.94626 1.00000
  Ce1 Ce 0.27588 0.05554 0.94936 1.00000
  Ce2 Ce 0.61124 0.05576 0.28490 1.00000
  Pu1 Pu 0.93225 0.05618 0.60596 1.00000
Get direct link