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La2Pu12Ge7

Alexandria ALEX

Alex-ID: agm005659565 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
La2Pu12Ge7
Alex-ID
agm005659565
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
504.86
ų
Cell a
4.0530
Å
Cell b
11.9931
Å
Cell c
11.9931
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pu12Ge7
La
2.00 · 9.5%
Pu
12.00 · 57.1%
Ge
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-221.6647
eV
Raw total energy
-221.6647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
74.1045
Total magnetisation
-34.7234
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pu5Ge3 La4Ge3 Pu

Computed at

2023-06-21 11:25:37.507902

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: agm005659565).

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 agm005659565
data_agm005659565
_cell_length_a     4.05304
_cell_length_b     11.99306
_cell_length_c     11.99306
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.86105
_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 0.00000 0.00000 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Pu1 Pu 0.50000 0.88861 0.64392 1.00000
  Pu2 Pu 0.50000 0.75531 0.11139 1.00000
  Pu3 Pu 0.50000 0.35608 0.24469 1.00000
  Pu4 Pu 0.50000 0.25953 0.82256 1.00000
  Pu5 Pu 0.50000 0.56303 0.74047 1.00000
  Pu6 Pu 0.50000 0.17744 0.43697 1.00000
  Pu7 Pu 0.00000 0.06292 0.58348 1.00000
  Pu8 Pu 0.00000 0.52056 0.93708 1.00000
  Pu9 Pu 0.00000 0.41652 0.47944 1.00000
  Pu10 Pu 0.00000 0.78324 0.69278 1.00000
  Pu11 Pu 0.00000 0.90954 0.21676 1.00000
  Pu12 Pu 0.00000 0.30722 0.09046 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.06889 0.83468 1.00000
  Ge3 Ge 0.00000 0.76579 0.93111 1.00000
  Ge4 Ge 0.00000 0.16532 0.23421 1.00000
  Ge5 Ge 0.50000 0.60650 0.50004 1.00000
  Ge6 Ge 0.50000 0.89354 0.39350 1.00000
  Ge7 Ge 0.50000 0.49996 0.10645 1.00000
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