Navigation

HEAS Data Platform · Materials Science Database

Ce4UP5

Alexandria ALEX

Alex-ID: agm014670458 · Space group: R-3m (#166)

Basic Information

Formula
Ce4UP5
Alex-ID
agm014670458
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.89
ų
Cell a
16.7773
Å
Cell b
16.7773
Å
Cell c
16.7773
Å
α angle
13.86
°
β angle
13.86
°
γ angle
13.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4UP5
Ce
4.00 · 40.0%
U
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.3830
eV/atom
Corrected total energy
-75.9029
eV
Raw total energy
-75.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.0249
Total magnetisation
4.1403
μB

Additional Information

Prototype ID

AB4C5_659_spg160

Decomposition

UP CeP

Computed at

2025-02-28 17:36:02

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: agm014670458).

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 agm014670458
data_agm014670458
_cell_length_a     16.77734
_cell_length_b     16.77734
_cell_length_c     16.77734
_cell_angle_alpha  13.86153
_cell_angle_beta   13.86153
_cell_angle_gamma  13.86153
_cell_volume       235.88514
_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 0.10123 0.10123 0.10123 1.00000
  Ce2 Ce 0.70046 0.70046 0.70046 1.00000
  Ce3 Ce 0.29954 0.29954 0.29954 1.00000
  Ce4 Ce 0.89877 0.89877 0.89877 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  P1 P 0.59918 0.59918 0.59918 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.40082 0.40082 0.40082 1.00000
  P4 P 0.19784 0.19784 0.19784 1.00000
  P5 P 0.80216 0.80216 0.80216 1.00000
Get direct link