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Pm2PuH7

Alexandria ALEX

Alex-ID: agm006209481 · Space group: Imm2 (#44)

Basic Information

Formula
Pm2PuH7
Alex-ID
agm006209481
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
115.05
ų
Cell a
6.5366
Å
Cell b
6.5419
Å
Cell c
6.5391
Å
α angle
146.41
°
β angle
48.65
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PuH7
H
7.00 · 70.0%
Pm
2.00 · 20.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.6259
eV/atom
Corrected total energy
-52.7702
eV
Raw total energy
-52.7702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
7.7796
Total magnetisation
5.4460
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

Pm4H9 Pu2H5

Computed at

2024-02-01 11:30:27

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: agm006209481).

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 agm006209481
data_agm006209481
_cell_length_a     6.53662
_cell_length_b     6.54187
_cell_length_c     6.53913
_cell_angle_alpha  146.41096
_cell_angle_beta   48.64899
_cell_angle_gamma  119.60213
_cell_volume       115.05231
_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
  H1 H 0.19593 0.83400 0.24610 1.00000
  H2 H 0.69489 0.83347 0.74720 1.00000
  H3 H 0.33968 0.17985 0.75671 1.00000
  H4 H 0.85930 0.18009 0.23753 1.00000
  H5 H 0.77743 0.99958 0.49734 1.00000
  H6 H 0.50869 0.50477 0.26225 1.00000
  H7 H 0.03981 0.50432 0.73092 1.00000
  Pm1 Pm 0.27504 0.00437 0.99614 1.00000
  Pm2 Pm 0.60979 0.66975 0.99718 1.00000
  Pu1 Pu 0.93182 0.34718 0.99680 1.00000
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