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La3Pu7Mn4

Alexandria ALEX

Alex-ID: agm010065647 · Space group: C2/m (#12)

Basic Information

Formula
La3Pu7Mn4
Alex-ID
agm010065647
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.73
ų
Cell a
7.5365
Å
Cell b
7.5365
Å
Cell c
10.4708
Å
α angle
78.11
°
β angle
78.11
°
γ angle
33.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pu7Mn4
La
3.00 · 21.4%
Pu
7.00 · 50.0%
Mn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
0.2092
eV/atom
Corrected total energy
-148.8550
eV
Raw total energy
-148.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
34.2272
Total magnetisation
5.6713
μB

Additional Information

Prototype ID

A3B4C7_133_spg8

Decomposition

La Pu Mn

Computed at

2024-03-31 03:45:40

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: agm010065647).

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 agm010065647
data_agm010065647
_cell_length_a     7.53652
_cell_length_b     7.53652
_cell_length_c     10.47076
_cell_angle_alpha  78.10812
_cell_angle_beta   78.10812
_cell_angle_gamma  33.28281
_cell_volume       318.73388
_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 0.67876 0.67876 0.43535 1.00000
  La2 La 0.32124 0.32124 0.56465 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.73927 0.73927 0.09062 1.00000
  Pu2 Pu 0.48616 0.48616 0.73121 1.00000
  Pu3 Pu 0.10613 0.10613 0.71488 1.00000
  Pu4 Pu 0.26073 0.26073 0.90938 1.00000
  Pu5 Pu 0.89387 0.89387 0.28512 1.00000
  Pu6 Pu 0.00000 0.00000 0.50000 1.00000
  Pu7 Pu 0.51384 0.51384 0.26879 1.00000
  Mn1 Mn 0.30486 0.30486 0.19853 1.00000
  Mn2 Mn 0.69514 0.69514 0.80147 1.00000
  Mn3 Mn 0.11400 0.11400 0.23536 1.00000
  Mn4 Mn 0.88600 0.88600 0.76464 1.00000
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