Navigation

HEAS Data Platform · Materials Science Database

La3PuIn2

Alexandria ALEX

Alex-ID: agm019740595 · Space group: Imma (#74)

Basic Information

Formula
La3PuIn2
Alex-ID
agm019740595
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
373.39
ų
Cell a
9.7022
Å
Cell b
9.7022
Å
Cell c
9.7022
Å
α angle
146.27
°
β angle
132.00
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PuIn2
La
6.00 · 50.0%
Pu
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.2582
eV/atom
Corrected total energy
-72.4056
eV
Raw total energy
-72.4056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.5662
Total magnetisation
14.6205
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

La5In3 Pu LaIn

Computed at

2025-04-14 03:18:06

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: agm019740595).

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 agm019740595
data_agm019740595
_cell_length_a     9.70220
_cell_length_b     9.70220
_cell_length_c     9.70220
_cell_angle_alpha  146.27173
_cell_angle_beta   132.00245
_cell_angle_gamma  59.94424
_cell_volume       373.39479
_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 0.32334 0.83702 0.48631 1.00000
  La2 La 0.14929 0.16298 0.98631 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.67666 0.16298 0.51369 1.00000
  La5 La 0.50000 0.50000 0.00000 1.00000
  La6 La 0.85071 0.83702 0.01369 1.00000
  Pu1 Pu 0.42864 0.67864 0.75000 1.00000
  Pu2 Pu 0.57136 0.32136 0.25000 1.00000
  In1 In 0.08295 0.33295 0.75000 1.00000
  In2 In 0.74076 0.99076 0.75000 1.00000
  In3 In 0.91705 0.66705 0.25000 1.00000
  In4 In 0.25924 0.00924 0.25000 1.00000
Get direct link