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CaPu3(CuP)8

Alexandria ALEX

Alex-ID: agm021005376 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaPu3(CuP)8
Alex-ID
agm021005376
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
314.79
ų
Cell a
3.8217
Å
Cell b
3.8217
Å
Cell c
21.5528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu3(CuP)8
Ca
1.00 · 5.0%
Pu
3.00 · 15.0%
Cu
8.00 · 40.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.5380
eV/atom
Corrected total energy
-132.3172
eV
Raw total energy
-132.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
30.1215
Total magnetisation
-4.9125
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Pu(CuP)2 Ca(Cu2P)2 PuCuP2

Computed at

2025-04-01 20:05:42

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: agm021005376).

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 agm021005376
data_agm021005376
_cell_length_a     3.82172
_cell_length_b     3.82172
_cell_length_c     21.55278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.78973
_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 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.75038 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.24962 1.00000
  Cu1 Cu 0.50000 0.00000 0.37514 1.00000
  Cu2 Cu 0.00000 0.50000 0.12831 1.00000
  Cu3 Cu 0.50000 0.00000 0.87169 1.00000
  Cu4 Cu 0.00000 0.50000 0.62486 1.00000
  Cu5 Cu 0.00000 0.50000 0.37514 1.00000
  Cu6 Cu 0.50000 0.00000 0.12831 1.00000
  Cu7 Cu 0.00000 0.50000 0.87169 1.00000
  Cu8 Cu 0.50000 0.00000 0.62486 1.00000
  P1 P 0.00000 0.00000 0.06697 1.00000
  P2 P 0.50000 0.50000 0.19709 1.00000
  P3 P 0.00000 0.00000 0.44177 1.00000
  P4 P 0.50000 0.50000 0.69020 1.00000
  P5 P 0.50000 0.50000 0.30980 1.00000
  P6 P 0.00000 0.00000 0.55823 1.00000
  P7 P 0.50000 0.50000 0.80291 1.00000
  P8 P 0.00000 0.00000 0.93303 1.00000
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