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CaY3(PuAs2)4

Alexandria ALEX

Alex-ID: agm054201754 · Space group: R-3m (#166)

Basic Information

Formula
CaY3(PuAs2)4
Alex-ID
agm054201754
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.90
ų
Cell a
8.2519
Å
Cell b
8.2519
Å
Cell c
8.2519
Å
α angle
60.40
°
β angle
60.40
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY3(PuAs2)4
Ca
1.00 · 6.3%
Y
3.00 · 18.8%
Pu
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.2260
eV/atom
Corrected total energy
-135.5308
eV
Raw total energy
-135.5308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
45.6958
Total magnetisation
-18.9675
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YPuAs2 YPu2As3 CaAs

Computed at

2025-02-22 22:41:06

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: agm054201754).

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 agm054201754
data_agm054201754
_cell_length_a     8.25192
_cell_length_b     8.25192
_cell_length_c     8.25192
_cell_angle_alpha  60.39722
_cell_angle_beta   60.39722
_cell_angle_gamma  60.39722
_cell_volume       400.89840
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  As1 As 0.74832 0.25470 0.25470 1.00000
  As2 As 0.25470 0.74832 0.25470 1.00000
  As3 As 0.24888 0.24888 0.24888 1.00000
  As4 As 0.25470 0.25470 0.74832 1.00000
  As5 As 0.74530 0.74530 0.25168 1.00000
  As6 As 0.75112 0.75112 0.75112 1.00000
  As7 As 0.74530 0.25168 0.74530 1.00000
  As8 As 0.25168 0.74530 0.74530 1.00000
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