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LaPu3Ge2

Alexandria ALEX

Alex-ID: agm005602952 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaPu3Ge2
Alex-ID
agm005602952
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
282.04
ų
Cell a
4.4087
Å
Cell b
7.4476
Å
Cell c
8.5900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu3Ge2
La
2.00 · 16.7%
Pu
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-119.1977
eV
Raw total energy
-119.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
33.9771
Total magnetisation
-9.8620
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Pu5Ge3 La4Ge3 Pu

Computed at

2023-08-18 05:37:13.356291

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: agm005602952).

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 agm005602952
data_agm005602952
_cell_length_a     4.40868
_cell_length_b     7.44757
_cell_length_c     8.58995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.04216
_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 0.50000 0.57350 0.56998 1.00000
  La2 La 0.50000 0.07350 0.43002 1.00000
  Pu1 Pu 0.00000 0.42191 0.93922 1.00000
  Pu2 Pu 0.00000 0.92191 0.06078 1.00000
  Pu3 Pu 0.50000 0.59213 0.23184 1.00000
  Pu4 Pu 0.50000 0.09213 0.76816 1.00000
  Pu5 Pu 0.00000 0.41765 0.24004 1.00000
  Pu6 Pu 0.00000 0.91765 0.75996 1.00000
  Ge1 Ge 0.50000 0.70720 0.90732 1.00000
  Ge2 Ge 0.50000 0.20720 0.09268 1.00000
  Ge3 Ge 0.00000 0.28760 0.60440 1.00000
  Ge4 Ge 0.00000 0.78760 0.39560 1.00000
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