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PaH4

Alexandria ALEX

Alex-ID: agm005545255 · Space group: R-3m (#166)

Basic Information

Formula
PaH4
Alex-ID
agm005545255
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.70
ų
Cell a
4.1187
Å
Cell b
3.6303
Å
Cell c
6.2201
Å
α angle
90.00
°
β angle
119.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH4
Pa
2.00 · 20.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.3806
eV/atom
Corrected total energy
-48.7215
eV
Raw total energy
-48.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.5355
Total magnetisation
1.7607
μB

Additional Information

Prototype ID

AB4_641_spg166

Decomposition

PaH4

Computed at

2023-05-28 23:47:07.156772

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: agm005545255).

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 agm005545255
data_agm005545255
_cell_length_a     4.11874
_cell_length_b     3.63031
_cell_length_c     6.22014
_cell_angle_alpha  90.00000
_cell_angle_beta   119.80381
_cell_angle_gamma  89.99991
_cell_volume       80.70389
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  H1 H 0.20025 0.50004 0.90055 1.00000
  H2 H 0.79975 0.00004 0.59945 1.00000
  H3 H 0.79975 0.49996 0.09945 1.00000
  H4 H 0.20025 0.99996 0.40055 1.00000
  H5 H 0.34842 0.49977 0.28313 1.00000
  H6 H 0.65158 0.99978 0.21687 1.00000
  H7 H 0.65158 0.50023 0.71687 1.00000
  H8 H 0.34842 0.00022 0.78313 1.00000
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