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Pa2HSe4

Alexandria ALEX

Alex-ID: agm003447240 · Space group: Ima2 (#46)

Basic Information

Formula
Pa2HSe4
Alex-ID
agm003447240
Elements
3
Sites
14
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
394.54
ų
Cell a
8.4179
Å
Cell b
8.4178
Å
Cell c
8.4179
Å
α angle
124.02
°
β angle
123.65
°
γ angle
83.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2HSe4
Pa
4.00 · 28.6%
H
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3013
eV/atom
Formation energy
-0.9599
eV/atom
Corrected total energy
-85.8374
eV
Raw total energy
-85.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
18.7409
Total magnetisation
5.3276
μB

Additional Information

Prototype ID

AB2C4_1385_spg46

Decomposition

PaHSe2 PaSe2

Computed at

2022-02-17 19:11:04.031923

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: agm003447240).

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 agm003447240
data_agm003447240
_cell_length_a     8.41791
_cell_length_b     8.41785
_cell_length_c     8.41787
_cell_angle_alpha  124.01814
_cell_angle_beta   123.64792
_cell_angle_gamma  83.48124
_cell_volume       394.54159
_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 0.61758 0.37499 0.74254 1.00000
  Pa2 Pa 0.61760 0.87503 0.24260 1.00000
  Pa3 Pa 0.63120 0.38118 0.25003 1.00000
  Pa4 Pa 0.11879 0.36881 0.75000 1.00000
  H1 H 0.16722 0.63504 0.53219 1.00000
  H2 H 0.14712 0.11494 0.03217 1.00000
  Se1 Se 0.84958 0.09423 0.24116 1.00000
  Se2 Se 0.39694 0.65576 0.25533 1.00000
  Se3 Se 0.84956 0.60842 0.75534 1.00000
  Se4 Se 0.89724 0.14107 0.75621 1.00000
  Se5 Se 0.37023 0.14765 0.22257 1.00000
  Se6 Se 0.39694 0.14162 0.74118 1.00000
  Se7 Se 0.32490 0.60232 0.72255 1.00000
  Se8 Se 0.86509 0.60894 0.25613 1.00000
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