Navigation

HEAS Data Platform · Materials Science Database

Ce5Tm3Pu4

Alexandria ALEX

Alex-ID: agm011947638 · Space group: P-1 (#2)

Basic Information

Formula
Ce5Tm3Pu4
Alex-ID
agm011947638
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.76
ų
Cell a
5.8075
Å
Cell b
6.7711
Å
Cell c
8.9030
Å
α angle
100.68
°
β angle
69.70
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Tm3Pu4
Ce
5.00 · 41.7%
Tm
3.00 · 25.0%
Pu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-99.1727
eV
Raw total energy
-99.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
29.1815
Total magnetisation
-0.1992
μB

Additional Information

Prototype ID

A3B4C5_129_spg2

Decomposition

Pu Tm Ce6Pu

Computed at

2024-06-24 11:22:20.455773

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: agm011947638).

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 agm011947638
data_agm011947638
_cell_length_a     5.80752
_cell_length_b     6.77108
_cell_length_c     8.90302
_cell_angle_alpha  100.68482
_cell_angle_beta   69.70109
_cell_angle_gamma  89.73720
_cell_volume       321.75655
_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 0.85297 0.19723 0.65548 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00174 0.74737 0.99186 1.00000
  Ce4 Ce 0.99826 0.25263 0.00814 1.00000
  Ce5 Ce 0.14703 0.80277 0.34452 1.00000
  Tm1 Tm 0.34316 0.92448 0.66862 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.65684 0.07552 0.33138 1.00000
  Pu1 Pu 0.67310 0.57087 0.33121 1.00000
  Pu2 Pu 0.83950 0.68113 0.66239 1.00000
  Pu3 Pu 0.16050 0.31887 0.33761 1.00000
  Pu4 Pu 0.32690 0.42913 0.66879 1.00000
Get direct link