Navigation

HEAS Data Platform · Materials Science Database

Ce(PuAs2)2

Alexandria ALEX

Alex-ID: agm003454672 · Space group: Cmcm (#63)

Basic Information

Formula
Ce(PuAs2)2
Alex-ID
agm003454672
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.26
ų
Cell a
4.2675
Å
Cell b
7.4079
Å
Cell c
11.8012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PuAs2)2
Ce
2.00 · 14.3%
Pu
4.00 · 28.6%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.8537
eV/atom
Corrected total energy
-118.3441
eV
Raw total energy
-118.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
42.3553
Total magnetisation
-20.1474
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Ce3As4 PuAs2 PuAs

Computed at

2022-02-16 03:22:11.317798

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: agm003454672).

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 agm003454672
data_agm003454672
_cell_length_a     4.26746
_cell_length_b     7.40785
_cell_length_c     11.80118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.74044
_cell_volume       357.25708
_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 0.60986 0.21972 0.75000 1.00000
  Ce2 Ce 0.39014 0.78028 0.25000 1.00000
  Pu1 Pu 0.12993 0.25986 0.44105 1.00000
  Pu2 Pu 0.87007 0.74014 0.94105 1.00000
  Pu3 Pu 0.12993 0.25986 0.05895 1.00000
  Pu4 Pu 0.87007 0.74014 0.55895 1.00000
  As1 As 0.75837 0.51674 0.14345 1.00000
  As2 As 0.75837 0.51674 0.35655 1.00000
  As3 As 0.24163 0.48326 0.85655 1.00000
  As4 As 0.24163 0.48326 0.64345 1.00000
  As5 As 0.98016 0.96033 0.75000 1.00000
  As6 As 0.01984 0.03967 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
Get direct link