Navigation

HEAS Data Platform · Materials Science Database

CePu2(ThP2)3

Alexandria ALEX

Alex-ID: agm040874725 · Space group: C2/m (#12)

Basic Information

Formula
CePu2(ThP2)3
Alex-ID
agm040874725
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.72
ų
Cell a
9.1657
Å
Cell b
9.1657
Å
Cell c
8.1637
Å
α angle
77.15
°
β angle
102.85
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2(ThP2)3
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
Th
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.4276
eV/atom
Corrected total energy
-106.4556
eV
Raw total energy
-106.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
23.4893
Total magnetisation
11.1106
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce2Pu(ThP2)3 PuThP2

Computed at

2025-03-23 07:15:00

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: agm040874725).

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 agm040874725
data_agm040874725
_cell_length_a     9.16567
_cell_length_b     9.16567
_cell_length_c     8.16370
_cell_angle_alpha  77.15491
_cell_angle_beta   102.84509
_cell_angle_gamma  154.09515
_cell_volume       291.72343
_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 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.16715 0.83285 0.83355 1.00000
  Pu2 Pu 0.83285 0.16715 0.16645 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83342 0.16658 0.66956 1.00000
  Th3 Th 0.16658 0.83342 0.33044 1.00000
  P1 P 0.33207 0.66793 0.92389 1.00000
  P2 P 0.33312 0.66688 0.41174 1.00000
  P3 P 0.66793 0.33207 0.07611 1.00000
  P4 P 0.99812 0.00188 0.24593 1.00000
  P5 P 0.00188 0.99812 0.75407 1.00000
  P6 P 0.66688 0.33312 0.58826 1.00000
Get direct link