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La14PuIn

Alexandria ALEX

Alex-ID: agm005802016 · Space group: Amm2 (#38)

Basic Information

Formula
La14PuIn
Alex-ID
agm005802016
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
551.85
ų
Cell a
7.2965
Å
Cell b
7.2965
Å
Cell c
10.3656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La14PuIn
La
14.00 · 87.5%
Pu
1.00 · 6.3%
In
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-86.7450
eV
Raw total energy
-86.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
26.5039
Total magnetisation
6.6985
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

La3In La Pu

Computed at

2023-07-18 22:02:18.769021

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: agm005802016).

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 agm005802016
data_agm005802016
_cell_length_a     7.29646
_cell_length_b     7.29646
_cell_length_c     10.36556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97170
_cell_volume       551.84519
_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 0.37572 0.62428 0.50000 1.00000
  La2 La 0.87395 0.12605 0.50000 1.00000
  La3 La 0.87934 0.63314 0.00000 1.00000
  La4 La 0.86976 0.62040 0.50000 1.00000
  La5 La 0.36686 0.12066 0.00000 1.00000
  La6 La 0.37960 0.13024 0.50000 1.00000
  La7 La 0.62390 0.87387 0.76236 1.00000
  La8 La 0.62390 0.87387 0.23764 1.00000
  La9 La 0.12613 0.37610 0.76236 1.00000
  La10 La 0.12613 0.37610 0.23764 1.00000
  La11 La 0.12790 0.87210 0.75646 1.00000
  La12 La 0.12790 0.87210 0.24354 1.00000
  La13 La 0.62500 0.37500 0.76757 1.00000
  La14 La 0.62500 0.37500 0.23243 1.00000
  Pu1 Pu 0.87467 0.12533 0.00000 1.00000
  In1 In 0.37426 0.62574 0.00000 1.00000
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