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Pu2MnHPt

Alexandria ALEX

Alex-ID: agm007202610 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2MnHPt
Alex-ID
agm007202610
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.52
ų
Cell a
3.5579
Å
Cell b
6.2895
Å
Cell c
8.4961
Å
α angle
63.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnHPt
Pu
4.00 · 40.0%
Mn
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-95.9211
eV
Raw total energy
-95.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.8860
Total magnetisation
5.5686
μB

Additional Information

Prototype ID

ABCD2_69_spg11

Decomposition

Pu4Pt3 Pu2Mn3Pt Pu2H5 Pu

Computed at

2024-06-24 12:08:10.207541

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: agm007202610).

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 agm007202610
data_agm007202610
_cell_length_a     3.55792
_cell_length_b     6.28950
_cell_length_c     8.49613
_cell_angle_alpha  63.08156
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.52299
_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 0.25000 0.29858 0.40503 1.00000
  Pu2 Pu 0.25000 0.88558 0.18404 1.00000
  Pu3 Pu 0.75000 0.70142 0.59497 1.00000
  Pu4 Pu 0.75000 0.11442 0.81596 1.00000
  Mn1 Mn 0.75000 0.12608 0.17537 1.00000
  Mn2 Mn 0.25000 0.87392 0.82463 1.00000
  H1 H 0.75000 0.38023 0.53253 1.00000
  H2 H 0.25000 0.61977 0.46747 1.00000
  Pt1 Pt 0.75000 0.58497 0.09608 1.00000
  Pt2 Pt 0.25000 0.41503 0.90392 1.00000
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