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Ca2Ce3PuAs6

Alexandria ALEX

Alex-ID: agm046301765 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce3PuAs6
Alex-ID
agm046301765
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.39
ų
Cell a
7.3301
Å
Cell b
7.3301
Å
Cell c
7.2636
Å
α angle
80.31
°
β angle
99.69
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce3PuAs6
Ca
2.00 · 16.7%
Ce
3.00 · 25.0%
Pu
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.2641
eV/atom
Corrected total energy
-79.2041
eV
Raw total energy
-79.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.6773
Total magnetisation
6.1744
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CaCeAs2 CePuAs2

Computed at

2025-03-02 07:19:25

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: agm046301765).

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 agm046301765
data_agm046301765
_cell_length_a     7.33015
_cell_length_b     7.33015
_cell_length_c     7.26363
_cell_angle_alpha  80.31339
_cell_angle_beta   99.68661
_cell_angle_gamma  60.02747
_cell_volume       318.38680
_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
  Ca1 Ca 0.33389 0.33389 0.00000 1.00000
  Ca2 Ca 0.66611 0.66611 0.00000 1.00000
  Ce1 Ce 0.16826 0.16826 0.50000 1.00000
  Ce2 Ce 0.83174 0.83174 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41128 0.91423 0.25780 1.00000
  As2 As 0.23893 0.76107 0.74250 1.00000
  As3 As 0.58872 0.08577 0.74220 1.00000
  As4 As 0.08577 0.58872 0.25780 1.00000
  As5 As 0.76107 0.23893 0.25750 1.00000
  As6 As 0.91423 0.41128 0.74220 1.00000
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