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CaPu(H3Au2)2

Alexandria ALEX

Alex-ID: agm006905282 · Space group: P6/mmm (#191)

Basic Information

Formula
CaPu(H3Au2)2
Alex-ID
agm006905282
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
160.59
ų
Cell a
4.9974
Å
Cell b
4.9974
Å
Cell c
7.4251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu(H3Au2)2
Ca
1.00 · 8.3%
Pu
1.00 · 8.3%
H
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-50.3738
eV
Raw total energy
-50.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9737
Total magnetisation
5.2611
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

CaAu6 CaH10 CaAu5 PuH3

Computed at

2025-05-27 00:57:00

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: agm006905282).

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 agm006905282
data_agm006905282
_cell_length_a     4.99740
_cell_length_b     4.99740
_cell_length_c     7.42505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.59002
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.35152 1.00000
  H2 H 0.50000 0.50000 0.64848 1.00000
  H3 H 0.50000 0.00000 0.35152 1.00000
  H4 H 0.00000 0.50000 0.35152 1.00000
  H5 H 0.50000 0.00000 0.64848 1.00000
  H6 H 0.00000 0.50000 0.64848 1.00000
  Au1 Au 0.66667 0.33333 0.19644 1.00000
  Au2 Au 0.33333 0.66667 0.19644 1.00000
  Au3 Au 0.33333 0.66667 0.80356 1.00000
  Au4 Au 0.66667 0.33333 0.80356 1.00000
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