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Pa5Hg3H

Alexandria ALEX

Alex-ID: agm072249934 · Space group: P4/mmm (#123)

Basic Information

Formula
Pa5Hg3H
Alex-ID
agm072249934
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
201.74
ų
Cell a
6.7149
Å
Cell b
6.7149
Å
Cell c
4.4743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Hg3H
Pa
5.00 · 55.6%
Hg
3.00 · 33.3%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.1180
eV/atom
Corrected total energy
-50.7537
eV
Raw total energy
-50.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.8020
Total magnetisation
0.1794
μB

Additional Information

Prototype ID

AB3C5_1147_spg25

Decomposition

Pa Hg PaH3

Computed at

2024-09-24 11:33:34.405001

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: agm072249934).

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 agm072249934
data_agm072249934
_cell_length_a     6.71486
_cell_length_b     6.71486
_cell_length_c     4.47431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97342
_cell_volume       201.74356
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.75023 0.75023 0.00000 1.00000
  Pa3 Pa 0.24977 0.24977 0.00000 1.00000
  Pa4 Pa 0.75021 0.24979 0.00000 1.00000
  Pa5 Pa 0.24979 0.75021 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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