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Ca3PuAs3

Alexandria ALEX

Alex-ID: agm003545455 · Space group: C2/m (#12)

Basic Information

Formula
Ca3PuAs3
Alex-ID
agm003545455
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.81
ų
Cell a
7.6349
Å
Cell b
7.6349
Å
Cell c
7.6877
Å
α angle
91.13
°
β angle
91.13
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PuAs3
Ca
6.00 · 42.9%
Pu
2.00 · 14.3%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
-0.8865
eV/atom
Corrected total energy
-80.9847
eV
Raw total energy
-80.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
20.1712
Total magnetisation
9.9993
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

Ca3As2 PuAs

Computed at

2022-04-24 21:24:29.563477

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: agm003545455).

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 agm003545455
data_agm003545455
_cell_length_a     7.63494
_cell_length_b     7.63494
_cell_length_c     7.68767
_cell_angle_alpha  91.13339
_cell_angle_beta   91.13339
_cell_angle_gamma  113.78074
_cell_volume       409.81429
_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 0.63130 0.63130 0.37089 1.00000
  Ca2 Ca 0.16644 0.83356 0.50000 1.00000
  Ca3 Ca 0.83356 0.16644 0.50000 1.00000
  Ca4 Ca 0.22356 0.77644 0.00000 1.00000
  Ca5 Ca 0.77644 0.22356 0.00000 1.00000
  Ca6 Ca 0.36870 0.36870 0.62911 1.00000
  Pu1 Pu 0.75735 0.75735 0.89730 1.00000
  Pu2 Pu 0.24265 0.24265 0.10270 1.00000
  As1 As 0.93259 0.93259 0.22313 1.00000
  As2 As 0.82064 0.48673 0.70432 1.00000
  As3 As 0.48673 0.82064 0.70432 1.00000
  As4 As 0.17936 0.51327 0.29568 1.00000
  As5 As 0.51327 0.17936 0.29568 1.00000
  As6 As 0.06741 0.06741 0.77687 1.00000
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