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Pm(PuPt)5

Alexandria ALEX

Alex-ID: agm003672771 · Space group: C2/m (#12)

Basic Information

Formula
Pm(PuPt)5
Alex-ID
agm003672771
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.11
ų
Cell a
5.7448
Å
Cell b
7.0376
Å
Cell c
8.2326
Å
α angle
106.87
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PuPt)5
Pm
1.00 · 9.1%
Pu
5.00 · 45.5%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-0.6054
eV/atom
Corrected total energy
-113.5098
eV
Raw total energy
-113.5098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
61.1734
Total magnetisation
-15.9489
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Pm2Pu3Pt4 Pu4Pt3 PuPt

Computed at

2022-04-09 18:39:01.179081

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: agm003672771).

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 agm003672771
data_agm003672771
_cell_length_a     5.74485
_cell_length_b     7.03764
_cell_length_c     8.23262
_cell_angle_alpha  106.86615
_cell_angle_beta   90.00000
_cell_angle_gamma  114.08875
_cell_volume       288.10610
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66201 0.32401 0.33303 1.00000
  Pu2 Pu 0.66689 0.33379 0.83478 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.33311 0.66621 0.16522 1.00000
  Pu5 Pu 0.33799 0.67599 0.66697 1.00000
  Pt1 Pt 0.83011 0.66022 0.17293 1.00000
  Pt2 Pt 0.82840 0.65679 0.65798 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.17160 0.34321 0.34202 1.00000
  Pt5 Pt 0.16989 0.33978 0.82707 1.00000
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