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YPu(H3Pt)2

Alexandria ALEX

Alex-ID: agm007787635 · Space group: C2/c (#15)

Basic Information

Formula
YPu(H3Pt)2
Alex-ID
agm007787635
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
231.97
ų
Cell a
6.1676
Å
Cell b
6.1676
Å
Cell c
7.2069
Å
α angle
67.12
°
β angle
67.12
°
γ angle
85.18
°

Composition

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

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.4922
eV/atom
Corrected total energy
-114.6619
eV
Raw total energy
-114.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
22.7790
Total magnetisation
10.8073
μB

Additional Information

Prototype ID

ABC2D6_572_spg15

Decomposition

YH3Pt PuH3 PuH6Pt PuPt2

Computed at

2024-05-09 22:09:30.112921

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: agm007787635).

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 agm007787635
data_agm007787635
_cell_length_a     6.16759
_cell_length_b     6.16759
_cell_length_c     7.20689
_cell_angle_alpha  67.11826
_cell_angle_beta   67.11826
_cell_angle_gamma  85.17654
_cell_volume       231.96819
_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
  Y1 Y 0.85419 0.14581 0.25000 1.00000
  Y2 Y 0.14581 0.85419 0.75000 1.00000
  Pu1 Pu 0.35617 0.64383 0.25000 1.00000
  Pu2 Pu 0.64383 0.35617 0.75000 1.00000
  H1 H 0.14135 0.91839 0.40170 1.00000
  H2 H 0.08161 0.85865 0.09830 1.00000
  H3 H 0.85865 0.08161 0.59830 1.00000
  H4 H 0.91839 0.14135 0.90170 1.00000
  H5 H 0.25050 0.24861 0.51522 1.00000
  H6 H 0.75139 0.74950 0.98478 1.00000
  H7 H 0.74950 0.75139 0.48478 1.00000
  H8 H 0.24861 0.25050 0.01522 1.00000
  H9 H 0.57681 0.35031 0.10822 1.00000
  H10 H 0.64969 0.42319 0.39178 1.00000
  H11 H 0.42319 0.64969 0.89178 1.00000
  H12 H 0.35031 0.57681 0.60822 1.00000
  Pt1 Pt 0.14429 0.34814 0.75217 1.00000
  Pt2 Pt 0.65186 0.85571 0.74783 1.00000
  Pt3 Pt 0.85571 0.65186 0.24783 1.00000
  Pt4 Pt 0.34814 0.14429 0.25217 1.00000
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