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PuMg3Pt2

Alexandria ALEX

Alex-ID: agm040403594 · Space group: C2/m (#12)

Basic Information

Formula
PuMg3Pt2
Alex-ID
agm040403594
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.03
ų
Cell a
9.2459
Å
Cell b
9.2459
Å
Cell c
10.7495
Å
α angle
75.55
°
β angle
104.45
°
γ angle
155.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg3Pt2
Pu
3.00 · 16.7%
Mg
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.5785
eV/atom
Corrected total energy
-104.2884
eV
Raw total energy
-104.2884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
42.9816
Total magnetisation
17.0953
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Mg2Pt PuMgPt

Computed at

2025-04-14 04:00:37

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: agm040403594).

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 agm040403594
data_agm040403594
_cell_length_a     9.24592
_cell_length_b     9.24592
_cell_length_c     10.74947
_cell_angle_alpha  75.55284
_cell_angle_beta   104.44716
_cell_angle_gamma  155.24543
_cell_volume       372.02627
_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 0.15391 0.84609 0.20892 1.00000
  Pu2 Pu 0.84609 0.15391 0.79108 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.04552 0.95448 0.83621 1.00000
  Mg2 Mg 0.95448 0.04552 0.16379 1.00000
  Mg3 Mg 0.21663 0.78337 0.90211 1.00000
  Mg4 Mg 0.78337 0.21663 0.09789 1.00000
  Mg5 Mg 0.62667 0.37333 0.71484 1.00000
  Mg6 Mg 0.37333 0.62667 0.28516 1.00000
  Mg7 Mg 0.50000 0.50000 0.00000 1.00000
  Mg8 Mg 0.32304 0.67696 0.52431 1.00000
  Mg9 Mg 0.67696 0.32304 0.47569 1.00000
  Pt1 Pt 0.21265 0.78735 0.65458 1.00000
  Pt2 Pt 0.78735 0.21265 0.34542 1.00000
  Pt3 Pt 0.46391 0.53609 0.69263 1.00000
  Pt4 Pt 0.53609 0.46391 0.30737 1.00000
  Pt5 Pt 0.36262 0.63738 0.02211 1.00000
  Pt6 Pt 0.63738 0.36262 0.97789 1.00000
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