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Pu3MnPt8

Alexandria ALEX

Alex-ID: agm005999101 · Space group: R3m (#160)

Basic Information

Formula
Pu3MnPt8
Alex-ID
agm005999101
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
224.39
ų
Cell a
5.4193
Å
Cell b
5.4193
Å
Cell c
9.3607
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3MnPt8
Pu
3.00 · 25.0%
Mn
1.00 · 8.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.6113
eV/atom
Corrected total energy
-108.2052
eV
Raw total energy
-108.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
49.6648
Total magnetisation
9.5472
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

MnPt2 PuPt2

Computed at

2023-09-08 12:34:29.402518

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: agm005999101).

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 agm005999101
data_agm005999101
_cell_length_a     5.41931
_cell_length_b     5.41931
_cell_length_c     9.36070
_cell_angle_alpha  73.17368
_cell_angle_beta   73.17368
_cell_angle_gamma  60.00000
_cell_volume       224.38891
_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 0.62302 0.62302 0.13094 1.00000
  Pu2 Pu 0.00522 0.00522 0.98434 1.00000
  Pu3 Pu 0.49628 0.49628 0.51116 1.00000
  Mn1 Mn 0.13177 0.13177 0.60470 1.00000
  Pt1 Pt 0.56281 0.06223 0.81214 1.00000
  Pt2 Pt 0.06151 0.55958 0.31740 1.00000
  Pt3 Pt 0.56281 0.56281 0.81214 1.00000
  Pt4 Pt 0.06151 0.06151 0.31740 1.00000
  Pt5 Pt 0.81150 0.81150 0.56549 1.00000
  Pt6 Pt 0.31175 0.31175 0.06474 1.00000
  Pt7 Pt 0.06223 0.56281 0.81214 1.00000
  Pt8 Pt 0.55958 0.06151 0.31740 1.00000
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