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NaPu(H3Au)2

Alexandria ALEX

Alex-ID: agm007706675 · Space group: C2/c (#15)

Basic Information

Formula
NaPu(H3Au)2
Alex-ID
agm007706675
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.18
ų
Cell a
6.3037
Å
Cell b
6.3037
Å
Cell c
6.1240
Å
α angle
78.63
°
β angle
101.37
°
γ angle
78.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu(H3Au)2
Na
2.00 · 10.0%
Pu
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.1913
eV/atom
Corrected total energy
-87.1137
eV
Raw total energy
-87.1137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
23.1953
Total magnetisation
11.3995
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

NaH6Au NaAu5 NaAu2 PuH3

Computed at

2025-05-27 03:44:26

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: agm007706675).

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 agm007706675
data_agm007706675
_cell_length_a     6.30365
_cell_length_b     6.30365
_cell_length_c     6.12401
_cell_angle_alpha  78.62681
_cell_angle_beta   101.37319
_cell_angle_gamma  78.13233
_cell_volume       226.18371
_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
  Na1 Na 0.57149 0.57149 0.75000 1.00000
  Na2 Na 0.42851 0.42851 0.25000 1.00000
  Pu1 Pu 0.16346 0.16346 0.75000 1.00000
  Pu2 Pu 0.83654 0.83654 0.25000 1.00000
  H1 H 0.55322 0.91436 0.88422 1.00000
  H2 H 0.91436 0.55322 0.61578 1.00000
  H3 H 0.44678 0.08564 0.11578 1.00000
  H4 H 0.08564 0.44678 0.38422 1.00000
  H5 H 0.85579 0.18829 0.97735 1.00000
  H6 H 0.18829 0.85579 0.52265 1.00000
  H7 H 0.14421 0.81171 0.02265 1.00000
  H8 H 0.81171 0.14421 0.47735 1.00000
  H9 H 0.43963 0.29138 0.63107 1.00000
  H10 H 0.29138 0.43963 0.86893 1.00000
  H11 H 0.56037 0.70862 0.36893 1.00000
  H12 H 0.70862 0.56037 0.13107 1.00000
  Au1 Au 0.94861 0.32499 0.18308 1.00000
  Au2 Au 0.32499 0.94861 0.31692 1.00000
  Au3 Au 0.05139 0.67501 0.81692 1.00000
  Au4 Au 0.67501 0.05139 0.68308 1.00000
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