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Pu4Mn2Ga

Alexandria ALEX

Alex-ID: agm003462437 · Space group: I-42d (#122)

Basic Information

Formula
Pu4Mn2Ga
Alex-ID
agm003462437
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
297.17
ų
Cell a
7.2814
Å
Cell b
7.2814
Å
Cell c
7.2814
Å
α angle
109.72
°
β angle
108.98
°
γ angle
109.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Mn2Ga
Pu
8.00 · 57.1%
Mn
4.00 · 28.6%
Ga
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
0.1047
eV/atom
Corrected total energy
-155.9269
eV
Raw total energy
-155.9269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
41.3598
Total magnetisation
34.8381
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

PuMnGa Pu Mn

Computed at

2022-03-01 00:37:55.993606

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: agm003462437).

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 agm003462437
data_agm003462437
_cell_length_a     7.28143
_cell_length_b     7.28143
_cell_length_c     7.28143
_cell_angle_alpha  109.71638
_cell_angle_beta   108.98200
_cell_angle_gamma  109.71638
_cell_volume       297.16951
_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
  Pu1 Pu 0.15587 0.91031 0.39295 1.00000
  Pu2 Pu 0.60705 0.76292 0.51736 1.00000
  Pu3 Pu 0.99555 0.58969 0.73264 1.00000
  Pu4 Pu 0.26736 0.26292 0.85705 1.00000
  Pu5 Pu 0.59413 0.73708 0.00445 1.00000
  Pu6 Pu 0.75445 0.23708 0.84413 1.00000
  Pu7 Pu 0.48264 0.08969 0.24555 1.00000
  Pu8 Pu 0.14295 0.41031 0.40587 1.00000
  Mn1 Mn 0.87500 0.08268 0.45768 1.00000
  Mn2 Mn 0.54232 0.41732 0.62500 1.00000
  Mn3 Mn 0.37500 0.91732 0.79232 1.00000
  Mn4 Mn 0.20768 0.58268 0.12500 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.50000 0.25000 1.00000
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