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BaPu(AsH3)2

Alexandria ALEX

Alex-ID: agm096908991 · Space group: P-1 (#2)

Basic Information

Formula
BaPu(AsH3)2
Alex-ID
agm096908991
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.27
ų
Cell a
8.2973
Å
Cell b
8.8789
Å
Cell c
5.8599
Å
α angle
104.85
°
β angle
103.70
°
γ angle
121.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu(AsH3)2
Ba
2.00 · 10.0%
Pu
2.00 · 10.0%
As
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-96.6136
eV
Raw total energy
-96.6136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
20.5439
Total magnetisation
11.5583
μB

Additional Information

Prototype ID

ABC2D6_3315_spg2

Decomposition

Pu2AsH3 Pu2As2H AsH9 BaAsH

Computed at

2025-05-29 17:55:15

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: agm096908991).

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 agm096908991
data_agm096908991
_cell_length_a     8.29729
_cell_length_b     8.87890
_cell_length_c     5.85991
_cell_angle_alpha  104.84957
_cell_angle_beta   103.69668
_cell_angle_gamma  121.79439
_cell_volume       316.27048
_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
  Ba1 Ba 0.24686 0.79426 0.10215 1.00000
  Ba2 Ba 0.75314 0.20577 0.89786 1.00000
  Pu1 Pu 0.75128 0.70143 0.40022 1.00000
  Pu2 Pu 0.24874 0.29858 0.59979 1.00000
  As1 As 0.72319 0.57679 0.84464 1.00000
  As2 As 0.27680 0.42319 0.15533 1.00000
  As3 As 0.77128 0.03186 0.32742 1.00000
  As4 As 0.22868 0.96809 0.67253 1.00000
  H1 H 0.43432 0.66211 0.34391 1.00000
  H2 H 0.56566 0.33789 0.65609 1.00000
  H3 H 0.06558 0.73310 0.45192 1.00000
  H4 H 0.93446 0.26695 0.54813 1.00000
  H5 H 0.59223 0.34383 0.20487 1.00000
  H6 H 0.40776 0.65615 0.79511 1.00000
  H7 H 0.88664 0.98077 0.78956 1.00000
  H8 H 0.11341 0.01926 0.21045 1.00000
  H9 H 0.81528 0.90223 0.83265 1.00000
  H10 H 0.18472 0.09777 0.16737 1.00000
  H11 H 0.69593 0.38778 0.32726 1.00000
  H12 H 0.30406 0.61221 0.67274 1.00000
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