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Ca(PuAs)2

Alexandria ALEX

Alex-ID: agm003398543 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(PuAs)2
Alex-ID
agm003398543
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.66
ų
Cell a
4.2398
Å
Cell b
4.2398
Å
Cell c
7.6069
Å
α angle
73.81
°
β angle
73.81
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PuAs)2
Ca
1.00 · 20.0%
Pu
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
-0.6802
eV/atom
Corrected total energy
-43.3658
eV
Raw total energy
-43.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.7741
Total magnetisation
11.3187
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ca3As2 Pu4As3 Pu

Computed at

2022-02-19 15:51:56.076051

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: agm003398543).

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 agm003398543
data_agm003398543
_cell_length_a     4.23984
_cell_length_b     4.23984
_cell_length_c     7.60691
_cell_angle_alpha  73.81197
_cell_angle_beta   73.81197
_cell_angle_gamma  90.01174
_cell_volume       125.66446
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25031 0.74969 0.50000 1.00000
  Pu2 Pu 0.74969 0.25031 0.50000 1.00000
  As1 As 0.39766 0.39766 0.20439 1.00000
  As2 As 0.60234 0.60234 0.79561 1.00000
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