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Pu8MnPt4

Alexandria ALEX

Alex-ID: agm097315841 · Space group: P1 (#1)

Basic Information

Formula
Pu8MnPt4
Alex-ID
agm097315841
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.89
ų
Cell a
4.2746
Å
Cell b
9.4719
Å
Cell c
9.2739
Å
α angle
51.28
°
β angle
91.27
°
γ angle
91.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8MnPt4
Pu
8.00 · 61.5%
Mn
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-152.7495
eV
Raw total energy
-152.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
56.6974
Total magnetisation
-3.1817
μB

Additional Information

Prototype ID

AB4C8_1203_spg1

Decomposition

Pu4Pt3 Pu2Mn3Pt Pu

Computed at

2025-06-22 12:44:43

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: agm097315841).

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 agm097315841
data_agm097315841
_cell_length_a     4.27462
_cell_length_b     9.47185
_cell_length_c     9.27387
_cell_angle_alpha  51.28311
_cell_angle_beta   91.26839
_cell_angle_gamma  91.23069
_cell_volume       292.88533
_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 0.87102 0.16520 0.16776 1.00000
  Pu2 Pu 0.72400 0.68283 0.20166 1.00000
  Pu3 Pu 0.74206 0.60673 0.63673 1.00000
  Pu4 Pu 0.72010 0.18957 0.66765 1.00000
  Pu5 Pu 0.21768 0.89656 0.32436 1.00000
  Pu6 Pu 0.22774 0.30101 0.32064 1.00000
  Pu7 Pu 0.22125 0.33502 0.89256 1.00000
  Pu8 Pu 0.20964 0.78233 0.80118 1.00000
  Mn1 Mn 0.71579 0.08655 0.99122 1.00000
  Pt1 Pt 0.21226 0.95902 0.95558 1.00000
  Pt2 Pt 0.70208 0.52172 0.01845 1.00000
  Pt3 Pt 0.23818 0.49132 0.48934 1.00000
  Pt4 Pt 0.69821 0.98215 0.53288 1.00000
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