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Pa2H4Se3

Alexandria ALEX

Alex-ID: agm005673820 · Space group: C2/m (#12)

Basic Information

Formula
Pa2H4Se3
Alex-ID
agm005673820
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.73
ų
Cell a
3.8843
Å
Cell b
5.4173
Å
Cell c
8.3166
Å
α angle
67.24
°
β angle
76.50
°
γ angle
68.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2H4Se3
Pa
2.00 · 22.2%
H
4.00 · 44.4%
Se
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.6791
eV/atom
Corrected total energy
-48.5397
eV
Raw total energy
-48.5397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1393
eV
DOS at Fermi level
0.7028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

PaHSe2 PaH2Se H2

Computed at

2023-06-27 04:16:56.895784

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: agm005673820).

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 agm005673820
data_agm005673820
_cell_length_a     3.88431
_cell_length_b     5.41729
_cell_length_c     8.31664
_cell_angle_alpha  67.23650
_cell_angle_beta   76.49521
_cell_angle_gamma  68.99123
_cell_volume       149.72795
_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 0.39863 0.92638 0.27636 1.00000
  Pa2 Pa 0.60137 0.07362 0.72364 1.00000
  H1 H 0.28564 0.31909 0.10964 1.00000
  H2 H 0.71436 0.68091 0.89036 1.00000
  H3 H 0.05517 0.24601 0.64365 1.00000
  H4 H 0.94483 0.75399 0.35635 1.00000
  Se1 Se 0.32527 0.69219 0.65727 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.67473 0.30781 0.34273 1.00000
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