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Pu2InCuSe4

Alexandria ALEX

Alex-ID: agm004777571 · Space group: Cmcm (#63)

Basic Information

Formula
Pu2InCuSe4
Alex-ID
agm004777571
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
420.69
ų
Cell a
4.1365
Å
Cell b
7.4042
Å
Cell c
14.3053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InCuSe4
Pu
4.00 · 25.0%
In
2.00 · 12.5%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-1.0047
eV/atom
Corrected total energy
-115.1875
eV
Raw total energy
-115.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
38.7983
Total magnetisation
19.9994
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

InCuSe2 InSe Pu3Se4 Cu

Computed at

2022-07-13 16:30:00.324661

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: agm004777571).

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 agm004777571
data_agm004777571
_cell_length_a     4.13652
_cell_length_b     7.40415
_cell_length_c     14.30534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.22068
_cell_volume       420.69475
_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
  Pu1 Pu 0.36656 0.73312 0.56148 1.00000
  Pu2 Pu 0.63344 0.26688 0.06148 1.00000
  Pu3 Pu 0.63344 0.26688 0.43852 1.00000
  Pu4 Pu 0.36656 0.73312 0.93852 1.00000
  In1 In 0.11046 0.22092 0.75000 1.00000
  In2 In 0.88954 0.77908 0.25000 1.00000
  Cu1 Cu 0.83973 0.67946 0.75000 1.00000
  Cu2 Cu 0.16027 0.32054 0.25000 1.00000
  Se1 Se 0.26479 0.52959 0.11333 1.00000
  Se2 Se 0.73521 0.47041 0.61333 1.00000
  Se3 Se 0.73521 0.47041 0.88667 1.00000
  Se4 Se 0.26479 0.52959 0.38667 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.43526 0.87053 0.75000 1.00000
  Se8 Se 0.56474 0.12947 0.25000 1.00000
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