Navigation

HEAS Data Platform · Materials Science Database

La6Pm2Pu

Alexandria ALEX

Alex-ID: agm005683630 · Space group: C2/m (#12)

Basic Information

Formula
La6Pm2Pu
Alex-ID
agm005683630
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
634.06
ų
Cell a
7.6096
Å
Cell b
10.4895
Å
Cell c
10.4895
Å
α angle
49.28
°
β angle
92.09
°
γ angle
92.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm2Pu
La
12.00 · 66.7%
Pm
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
0.2037
eV/atom
Corrected total energy
-103.1284
eV
Raw total energy
-103.1284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
38.2753
Total magnetisation
12.4126
μB

Additional Information

Prototype ID

AB2C6_1778_spg12

Decomposition

La7Pm LaPm Pu

Computed at

2023-07-08 18:40:49.817517

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: agm005683630).

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 agm005683630
data_agm005683630
_cell_length_a     7.60961
_cell_length_b     10.48951
_cell_length_c     10.48951
_cell_angle_alpha  49.27880
_cell_angle_beta   92.08928
_cell_angle_gamma  92.08932
_cell_volume       634.06135
_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 0.64275 0.56655 0.56617 1.00000
  La2 La 0.85725 0.43383 0.43345 1.00000
  La3 La 0.35725 0.43345 0.43383 1.00000
  La4 La 0.14275 0.56617 0.56655 1.00000
  La5 La 0.97098 0.92361 0.32987 1.00000
  La6 La 0.52902 0.67013 0.07639 1.00000
  La7 La 0.02902 0.07639 0.67013 1.00000
  La8 La 0.47098 0.32987 0.92361 1.00000
  La9 La 0.02911 0.67025 0.07626 1.00000
  La10 La 0.47089 0.92374 0.32975 1.00000
  La11 La 0.97089 0.32975 0.92374 1.00000
  La12 La 0.52911 0.07626 0.67025 1.00000
  Pm1 Pm 0.27356 0.74016 0.74017 1.00000
  Pm2 Pm 0.22644 0.25983 0.25984 1.00000
  Pm3 Pm 0.72644 0.25984 0.25983 1.00000
  Pm4 Pm 0.77356 0.74017 0.74016 1.00000
  Pu1 Pu 0.25000 0.00038 0.99962 1.00000
  Pu2 Pu 0.75000 0.99962 0.00038 1.00000
Get direct link