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PaHg2H7

Alexandria ALEX

Alex-ID: agm006209293 · Space group: P-1 (#2)

Basic Information

Formula
PaHg2H7
Alex-ID
agm006209293
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.32
ų
Cell a
6.5377
Å
Cell b
7.0427
Å
Cell c
6.5893
Å
α angle
141.25
°
β angle
33.97
°
γ angle
133.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg2H7
H
7.00 · 70.0%
Pa
1.00 · 10.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2936
eV/atom
Formation energy
0.0698
eV/atom
Corrected total energy
-32.2007
eV
Raw total energy
-32.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
1.7570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_771_spg2

Decomposition

HgH4 Hg PaH3

Computed at

2024-01-01 03:01:20

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: agm006209293).

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 agm006209293
data_agm006209293
_cell_length_a     6.53775
_cell_length_b     7.04272
_cell_length_c     6.58933
_cell_angle_alpha  141.24753
_cell_angle_beta   33.96795
_cell_angle_gamma  133.58776
_cell_volume       105.31639
_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
  H1 H 0.92321 0.95573 0.59685 1.00000
  H2 H 0.16284 0.62140 0.34081 1.00000
  H3 H 0.46104 0.29919 0.54538 1.00000
  H4 H 0.01115 0.16837 0.05240 1.00000
  H5 H 0.83530 0.74311 0.14123 1.00000
  H6 H 0.38547 0.61232 0.64823 1.00000
  H7 H 0.68367 0.29001 0.85273 1.00000
  Pa1 Pa 0.92322 0.45579 0.09690 1.00000
  Hg1 Hg 0.19051 0.12778 0.19455 1.00000
  Hg2 Hg 0.65598 0.78368 0.99909 1.00000
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