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Ca4Pu3UAs8

Alexandria ALEX

Alex-ID: agm044771127 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Pu3UAs8
Alex-ID
agm044771127
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.42
ų
Cell a
8.3387
Å
Cell b
8.3387
Å
Cell c
8.3387
Å
α angle
60.37
°
β angle
60.37
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pu3UAs8
Ca
4.00 · 25.0%
Pu
3.00 · 18.8%
U
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.0353
eV/atom
Corrected total energy
-116.0539
eV
Raw total energy
-116.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
40.9212
Total magnetisation
13.9835
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca2UAs3 CaAs PuAs

Computed at

2025-03-10 16:14:10

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: agm044771127).

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 agm044771127
data_agm044771127
_cell_length_a     8.33868
_cell_length_b     8.33868
_cell_length_c     8.33868
_cell_angle_alpha  60.36895
_cell_angle_beta   60.36895
_cell_angle_gamma  60.36895
_cell_volume       413.41567
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75081 0.23865 0.23865 1.00000
  As2 As 0.23865 0.75081 0.23865 1.00000
  As3 As 0.25717 0.25717 0.25717 1.00000
  As4 As 0.23865 0.23865 0.75081 1.00000
  As5 As 0.76135 0.76135 0.24919 1.00000
  As6 As 0.74283 0.74283 0.74283 1.00000
  As7 As 0.76135 0.24919 0.76135 1.00000
  As8 As 0.24919 0.76135 0.76135 1.00000
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