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PaHgH

Alexandria ALEX

Alex-ID: agm005630002 · Space group: Cmcm (#63)

Basic Information

Formula
PaHgH
Alex-ID
agm005630002
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.91
ų
Cell a
3.5520
Å
Cell b
4.6393
Å
Cell c
6.7316
Å
α angle
90.01
°
β angle
105.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHgH
Pa
2.00 · 33.3%
Hg
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.1110
eV/atom
Corrected total energy
-26.8647
eV
Raw total energy
-26.8647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9583
Total magnetisation
2.3313
μB

Additional Information

Prototype ID

ABC_10154_spg11

Decomposition

Pa Hg PaH3

Computed at

2023-06-19 09:45:54.323907

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: agm005630002).

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 agm005630002
data_agm005630002
_cell_length_a     3.55199
_cell_length_b     4.63928
_cell_length_c     6.73159
_cell_angle_alpha  90.00546
_cell_angle_beta   105.45818
_cell_angle_gamma  89.99997
_cell_volume       106.91473
_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 0.28306 0.11551 0.02980 1.00000
  Pa2 Pa 0.94707 0.61544 0.35587 1.00000
  Hg1 Hg 0.67837 0.61551 0.82246 1.00000
  Hg2 Hg 0.55171 0.11544 0.56313 1.00000
  H1 H 0.34267 0.61566 0.14920 1.00000
  H2 H 0.88743 0.11532 0.23643 1.00000
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