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Ca4PuH10

Alexandria ALEX

Alex-ID: agm006010980 · Space group: R-3m (#166)

Basic Information

Formula
Ca4PuH10
Alex-ID
agm006010980
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.63
ų
Cell a
3.7777
Å
Cell b
3.7777
Å
Cell c
15.8183
Å
α angle
83.14
°
β angle
83.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PuH10
Ca
4.00 · 26.7%
Pu
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.5942
eV/atom
Corrected total energy
-63.6512
eV
Raw total energy
-63.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
4.6356
Total magnetisation
5.8609
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Pu2H5 Pu CaH2

Computed at

2023-07-10 05:16:46.829396

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: agm006010980).

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 agm006010980
data_agm006010980
_cell_length_a     3.77767
_cell_length_b     3.77767
_cell_length_c     15.81826
_cell_angle_alpha  83.14203
_cell_angle_beta   83.14202
_cell_angle_gamma  59.99999
_cell_volume       193.62882
_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
  Ca1 Ca 0.40004 0.40004 0.79990 1.00000
  Ca2 Ca 0.80001 0.80001 0.59996 1.00000
  Ca3 Ca 0.19999 0.19999 0.40004 1.00000
  Ca4 Ca 0.59996 0.59996 0.20010 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95162 0.95162 0.14515 1.00000
  H2 H 0.15018 0.15018 0.54945 1.00000
  H3 H 0.55037 0.55037 0.34888 1.00000
  H4 H 0.34975 0.34975 0.95076 1.00000
  H5 H 0.75020 0.75020 0.74939 1.00000
  H6 H 0.65025 0.65025 0.04924 1.00000
  H7 H 0.84982 0.84982 0.45055 1.00000
  H8 H 0.24980 0.24980 0.25061 1.00000
  H9 H 0.04838 0.04838 0.85485 1.00000
  H10 H 0.44963 0.44963 0.65112 1.00000
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