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Pa2AsH7

Alexandria ALEX

Alex-ID: agm006202060 · Space group: C2/m (#12)

Basic Information

Formula
Pa2AsH7
Alex-ID
agm006202060
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.61
ų
Cell a
4.0505
Å
Cell b
4.0510
Å
Cell c
6.9954
Å
α angle
70.94
°
β angle
70.95
°
γ angle
63.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AsH7
H
7.00 · 70.0%
As
1.00 · 10.0%
Pa
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-49.3036
eV
Raw total energy
-49.3036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
4.5816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_266_spg139

Decomposition

PaAsH2 PaH4 H2

Computed at

2023-10-16 22:53:26

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: agm006202060).

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 agm006202060
data_agm006202060
_cell_length_a     4.05047
_cell_length_b     4.05101
_cell_length_c     6.99544
_cell_angle_alpha  70.94228
_cell_angle_beta   70.94863
_cell_angle_gamma  63.17306
_cell_volume       94.60980
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.11097 0.70199 0.41214 1.00000
  H3 H 0.70182 0.11119 0.41221 1.00000
  H4 H 0.29818 0.88881 0.58779 1.00000
  H5 H 0.63599 0.63597 0.33150 1.00000
  H6 H 0.36401 0.36403 0.66850 1.00000
  H7 H 0.88903 0.29801 0.58786 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.77779 0.77775 0.72291 1.00000
  Pa2 Pa 0.22221 0.22225 0.27709 1.00000
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