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Pu2As2H

Alexandria ALEX

Alex-ID: agm007299497 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pu2As2H
Alex-ID
agm007299497
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
194.37
ų
Cell a
7.1083
Å
Cell b
7.1083
Å
Cell c
7.1083
Å
α angle
132.36
°
β angle
131.65
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2As2H
Pu
4.00 · 40.0%
As
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8296
eV/atom
Corrected total energy
-90.7008
eV
Raw total energy
-90.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
35.7354
Total magnetisation
18.1588
μB

Additional Information

Prototype ID

AB2C2_2340_spg15

Decomposition

Pu2As2H

Computed at

2024-05-09 21:48:41.229316

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: agm007299497).

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 agm007299497
data_agm007299497
_cell_length_a     7.10833
_cell_length_b     7.10833
_cell_length_c     7.10833
_cell_angle_alpha  132.36331
_cell_angle_beta   131.64870
_cell_angle_gamma  70.22113
_cell_volume       194.37406
_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 0.16938 0.38771 0.78166 1.00000
  Pu2 Pu 0.83062 0.61229 0.21834 1.00000
  Pu3 Pu 0.39395 0.11229 0.28166 1.00000
  Pu4 Pu 0.60605 0.88771 0.71834 1.00000
  As1 As 0.06945 0.85945 0.21001 1.00000
  As2 As 0.93055 0.14055 0.78999 1.00000
  As3 As 0.35056 0.64055 0.71001 1.00000
  As4 As 0.64944 0.35945 0.28999 1.00000
  H1 H 0.50000 0.25000 0.75000 1.00000
  H2 H 0.50000 0.75000 0.25000 1.00000
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