Navigation

HEAS Data Platform · Materials Science Database

Ce5PaH3

Alexandria ALEX

Alex-ID: agm072594596 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce5PaH3
Alex-ID
agm072594596
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
165.23
ų
Cell a
5.3859
Å
Cell b
5.3859
Å
Cell c
6.5773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PaH3
Ce
5.00 · 55.6%
Pa
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.1990
eV/atom
Corrected total energy
-50.6779
eV
Raw total energy
-50.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1078
Total magnetisation
0.9041
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ce Pa CeH2

Computed at

2024-09-24 09:59:28.599986

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: agm072594596).

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 agm072594596
data_agm072594596
_cell_length_a     5.38593
_cell_length_b     5.38593
_cell_length_c     6.57725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.23316
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.79860 1.00000
  Ce3 Ce 0.33333 0.66667 0.20140 1.00000
  Ce4 Ce 0.33333 0.66667 0.79860 1.00000
  Ce5 Ce 0.66667 0.33333 0.20140 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
Get direct link