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CaPu(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787635 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
CaPu(CuSe2)2
Alex-ID
agm004787635
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
183.15
ų
Cell a
6.9177
Å
Cell b
6.2109
Å
Cell c
6.2109
Å
α angle
67.68
°
β angle
56.16
°
γ angle
56.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu(CuSe2)2
Ca
1.00 · 12.5%
Pu
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
-0.8529
eV/atom
Corrected total energy
-45.4395
eV
Raw total energy
-45.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
10.2488
Total magnetisation
5.0342
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Cu3Se2 PuSe2 CaSe Cu

Computed at

2023-01-21 19:08:14.053607

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: agm004787635).

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 agm004787635
data_agm004787635
_cell_length_a     6.91770
_cell_length_b     6.21094
_cell_length_c     6.21094
_cell_angle_alpha  67.68047
_cell_angle_beta   56.15859
_cell_angle_gamma  56.15859
_cell_volume       183.15472
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.24932 0.25068 0.25068 1.00000
  Cu2 Cu 0.75068 0.74932 0.74932 1.00000
  Se1 Se 0.48669 0.99352 0.51333 1.00000
  Se2 Se 0.99354 0.00648 0.48667 1.00000
  Se3 Se 0.00645 0.51333 0.99352 1.00000
  Se4 Se 0.51331 0.48667 0.00648 1.00000
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