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PuMg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007458445 · Space group: C2/c (#15)

Basic Information

Formula
PuMg(H3Pt)2
Alex-ID
agm007458445
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.15
ų
Cell a
6.0633
Å
Cell b
6.0633
Å
Cell c
6.0403
Å
α angle
77.35
°
β angle
77.35
°
γ angle
102.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg(H3Pt)2
Pu
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.4237
eV/atom
Corrected total energy
-103.5556
eV
Raw total energy
-103.5556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
24.6496
Total magnetisation
11.0708
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

PuH6Pt MgPt

Computed at

2024-03-26 05:51:17.204511

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: agm007458445).

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 agm007458445
data_agm007458445
_cell_length_a     6.06330
_cell_length_b     6.06330
_cell_length_c     6.04035
_cell_angle_alpha  77.35204
_cell_angle_beta   77.35204
_cell_angle_gamma  102.45702
_cell_volume       203.14987
_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 0.83689 0.16311 0.25000 1.00000
  Pu2 Pu 0.16311 0.83689 0.75000 1.00000
  Mg1 Mg 0.39728 0.60272 0.25000 1.00000
  Mg2 Mg 0.60272 0.39728 0.75000 1.00000
  H1 H 0.44575 0.91685 0.37802 1.00000
  H2 H 0.08315 0.55425 0.12198 1.00000
  H3 H 0.55425 0.08315 0.62198 1.00000
  H4 H 0.91685 0.44575 0.87802 1.00000
  H5 H 0.16853 0.20175 0.46519 1.00000
  H6 H 0.79825 0.83147 0.03481 1.00000
  H7 H 0.83147 0.79825 0.53481 1.00000
  H8 H 0.20175 0.16853 0.96519 1.00000
  H9 H 0.53188 0.32001 0.12515 1.00000
  H10 H 0.67999 0.46812 0.37485 1.00000
  H11 H 0.46812 0.67999 0.87485 1.00000
  H12 H 0.32001 0.53188 0.62515 1.00000
  Pt1 Pt 0.06173 0.32145 0.67930 1.00000
  Pt2 Pt 0.67855 0.93827 0.82070 1.00000
  Pt3 Pt 0.93827 0.67855 0.32070 1.00000
  Pt4 Pt 0.32145 0.06173 0.17930 1.00000
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