Navigation

HEAS Data Platform · Materials Science Database

La12Tb5Pu

Alexandria ALEX

Alex-ID: agm006067904 · Space group: C2/m (#12)

Basic Information

Formula
La12Tb5Pu
Alex-ID
agm006067904
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
626.50
ų
Cell a
10.9166
Å
Cell b
11.0073
Å
Cell c
6.3723
Å
α angle
73.07
°
β angle
89.99
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tb5Pu
La
12.00 · 66.7%
Tb
5.00 · 27.8%
Pu
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-95.8958
eV
Raw total energy
-95.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
33.6815
Total magnetisation
6.1835
μB

Additional Information

Prototype ID

AB5C12_40_spg12

Decomposition

La5Tb LaTb Pu

Computed at

2023-08-11 17:00:53.150349

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: agm006067904).

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 agm006067904
data_agm006067904
_cell_length_a     10.91664
_cell_length_b     11.00725
_cell_length_c     6.37232
_cell_angle_alpha  73.07368
_cell_angle_beta   89.99409
_cell_angle_gamma  60.27666
_cell_volume       626.49884
_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 0.83458 0.00002 0.49989 1.00000
  La2 La 0.16546 0.99995 0.50013 1.00000
  La3 La 0.67528 0.00003 0.99998 1.00000
  La4 La 0.32472 0.99997 0.00002 1.00000
  La5 La 0.33031 0.67212 0.99914 1.00000
  La6 La 0.99787 0.67226 0.99877 1.00000
  La7 La 0.00217 0.32773 0.00124 1.00000
  La8 La 0.66967 0.32792 0.00084 1.00000
  La9 La 0.50135 0.33464 0.49674 1.00000
  La10 La 0.83633 0.66538 0.50303 1.00000
  La11 La 0.16369 0.33462 0.49697 1.00000
  La12 La 0.49861 0.66541 0.50324 1.00000
  Tb1 Tb 0.49999 0.00001 0.49999 1.00000
  Tb2 Tb 0.16526 0.66971 0.49462 1.00000
  Tb3 Tb 0.83476 0.33029 0.50538 1.00000
  Tb4 Tb 0.66697 0.66640 0.00332 1.00000
  Tb5 Tb 0.33302 0.33361 0.99667 1.00000
  Pu1 Pu 0.00002 0.99999 0.00001 1.00000
Get direct link