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LaPu(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787670 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
LaPu(CuSe2)2
Alex-ID
agm004787670
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
187.20
ų
Cell a
6.9063
Å
Cell b
6.2577
Å
Cell c
6.2577
Å
α angle
68.15
°
β angle
56.51
°
γ angle
56.51
°

Composition

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

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.9853
eV/atom
Corrected total energy
-49.4243
eV
Raw total energy
-49.4243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
9.7863
Total magnetisation
5.1922
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

La10Se19 Cu3Se2 PuSe2 Cu

Computed at

2022-07-13 14:39:02.304909

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: agm004787670).

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 agm004787670
data_agm004787670
_cell_length_a     6.90629
_cell_length_b     6.25772
_cell_length_c     6.25772
_cell_angle_alpha  68.14681
_cell_angle_beta   56.50792
_cell_angle_gamma  56.50792
_cell_volume       187.19795
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.17013 0.32987 0.32987 1.00000
  Cu2 Cu 0.82987 0.67013 0.67013 1.00000
  Se1 Se 0.46563 0.04425 0.50969 1.00000
  Se2 Se 0.01957 0.95575 0.49031 1.00000
  Se3 Se 0.98043 0.50969 0.04425 1.00000
  Se4 Se 0.53437 0.49031 0.95575 1.00000
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