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Pm2Pu2Pt3

Alexandria ALEX

Alex-ID: agm003304593 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pu2Pt3
Alex-ID
agm003304593
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.26
ų
Cell a
4.5361
Å
Cell b
7.5655
Å
Cell c
5.5917
Å
α angle
76.35
°
β angle
90.03
°
γ angle
107.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pu2Pt3
Pm
2.00 · 28.6%
Pu
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.7705
eV/atom
Corrected total energy
-61.8229
eV
Raw total energy
-61.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
19.6633
Total magnetisation
11.5017
μB

Additional Information

Prototype ID

A2B2C3_205_spg12

Decomposition

Pm2Pu3Pt4 Pu PmPt

Computed at

2022-02-03 21:04:41.981522

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: agm003304593).

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 agm003304593
data_agm003304593
_cell_length_a     4.53614
_cell_length_b     7.56549
_cell_length_c     5.59172
_cell_angle_alpha  76.34708
_cell_angle_beta   90.02577
_cell_angle_gamma  107.56846
_cell_volume       177.25716
_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 0.64314 0.28650 0.92026 1.00000
  Pm2 Pm 0.35686 0.71350 0.07974 1.00000
  Pu1 Pu 0.90047 0.79822 0.55212 1.00000
  Pu2 Pu 0.09953 0.20178 0.44788 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.72630 0.45330 0.35407 1.00000
  Pt3 Pt 0.27370 0.54670 0.64593 1.00000
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