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Pu(CdIn2)2

Alexandria ALEX

Alex-ID: agm005991705 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pu(CdIn2)2
Alex-ID
agm005991705
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.23
ų
Cell a
4.5951
Å
Cell b
6.4809
Å
Cell c
6.4809
Å
α angle
101.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CdIn2)2
Cd
2.00 · 28.6%
In
4.00 · 57.1%
Pu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-27.1203
eV
Raw total energy
-27.1203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.5583
Total magnetisation
6.2425
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

Cd4In3 PuIn3 Cd

Computed at

2023-09-05 22:51:27

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: agm005991705).

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 agm005991705
data_agm005991705
_cell_length_a     4.59506
_cell_length_b     6.48090
_cell_length_c     6.48090
_cell_angle_alpha  101.33999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.23378
_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
  Cd1 Cd 0.00000 0.73365 0.26635 1.00000
  Cd2 Cd 0.00000 0.26635 0.73365 1.00000
  In1 In 0.00000 0.80005 0.80005 1.00000
  In2 In 0.00000 0.19995 0.19995 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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