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Pu4H3C

Alexandria ALEX

Alex-ID: agm006087487 · Space group: P2/c (#13)

Basic Information

Formula
Pu4H3C
Alex-ID
agm006087487
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
245.67
ų
Cell a
6.0627
Å
Cell b
6.1436
Å
Cell c
7.0296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4H3C
Pu
8.00 · 50.0%
H
6.00 · 37.5%
C
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-155.3752
eV
Raw total energy
-155.3753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
52.9964
Total magnetisation
45.9139
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pu2H5 Pu Pu3C2

Computed at

2023-07-10 08:38:03.204377

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: agm006087487).

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 agm006087487
data_agm006087487
_cell_length_a     6.06267
_cell_length_b     6.14363
_cell_length_c     7.02958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.23199
_cell_volume       245.67466
_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 0.99236 0.24869 0.62932 1.00000
  Pu2 Pu 0.50229 0.24576 0.87272 1.00000
  Pu3 Pu 0.49236 0.24869 0.37068 1.00000
  Pu4 Pu 0.00229 0.24576 0.12728 1.00000
  Pu5 Pu 0.99771 0.75424 0.87272 1.00000
  Pu6 Pu 0.50764 0.75131 0.62932 1.00000
  Pu7 Pu 0.49771 0.75424 0.12728 1.00000
  Pu8 Pu 0.00764 0.75131 0.37068 1.00000
  H1 H 0.75000 0.00000 0.37613 1.00000
  H2 H 0.25000 0.00000 0.62387 1.00000
  H3 H 0.75000 0.50000 0.62033 1.00000
  H4 H 0.75000 0.50000 0.12332 1.00000
  H5 H 0.25000 0.50000 0.37967 1.00000
  H6 H 0.25000 0.50000 0.87668 1.00000
  C1 C 0.75000 0.00000 0.88158 1.00000
  C2 C 0.25000 0.00000 0.11842 1.00000
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