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Ce2PuP3

Alexandria ALEX

Alex-ID: agm017194973 · Space group: C2/m (#12)

Basic Information

Formula
Ce2PuP3
Alex-ID
agm017194973
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.98
ų
Cell a
7.0346
Å
Cell b
7.0346
Å
Cell c
7.0296
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuP3
Ce
4.00 · 33.3%
Pu
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.3858
eV/atom
Corrected total energy
-101.4887
eV
Raw total energy
-101.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
25.8549
Total magnetisation
-12.6185
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

CePuP2 CeP

Computed at

2025-04-15 16:16:56

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: agm017194973).

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 agm017194973
data_agm017194973
_cell_length_a     7.03460
_cell_length_b     7.03460
_cell_length_c     7.02956
_cell_angle_alpha  80.39622
_cell_angle_beta   99.60378
_cell_angle_gamma  59.99662
_cell_volume       283.98053
_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
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.83412 0.83412 0.00000 1.00000
  Ce4 Ce 0.16588 0.16588 0.00000 1.00000
  Pu1 Pu 0.66680 0.66680 0.50000 1.00000
  Pu2 Pu 0.33320 0.33320 0.50000 1.00000
  P1 P 0.25510 0.74490 0.25471 1.00000
  P2 P 0.74490 0.25510 0.74529 1.00000
  P3 P 0.08205 0.58116 0.74593 1.00000
  P4 P 0.41884 0.91795 0.74593 1.00000
  P5 P 0.58116 0.08205 0.25407 1.00000
  P6 P 0.91795 0.41884 0.25407 1.00000
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