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PaHg(PO4)2

Alexandria ALEX

Alex-ID: agm004875344 · Space group: C2/m (#12)

Basic Information

Formula
PaHg(PO4)2
Alex-ID
agm004875344
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.58
ų
Cell a
5.5488
Å
Cell b
5.5488
Å
Cell c
9.0175
Å
α angle
100.12
°
β angle
100.12
°
γ angle
60.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg(PO4)2
Pa
1.00 · 8.3%
Hg
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-2.7872
eV/atom
Corrected total energy
-93.7914
eV
Raw total energy
-88.1731
eV

Electronic Structure

Indirect band gap
0.0395
eV
Direct band gap
0.4279
eV
DOS at Fermi level
2.4178
Total magnetisation
0.9469
μB

Additional Information

Prototype ID

ABC2D8_47_spg12

Decomposition

Hg4P2O7 HgP4O11 PaPO5 Hg

Computed at

2023-01-05 06:05:42.923786

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: agm004875344).

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 agm004875344
data_agm004875344
_cell_length_a     5.54881
_cell_length_b     5.54881
_cell_length_c     9.01753
_cell_angle_alpha  100.12379
_cell_angle_beta   100.12379
_cell_angle_gamma  60.93727
_cell_volume       237.58469
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.69973 0.69973 0.20744 1.00000
  P2 P 0.30027 0.30027 0.79256 1.00000
  O1 O 0.61744 0.17122 0.84917 1.00000
  O2 O 0.82471 0.82471 0.11824 1.00000
  O3 O 0.75131 0.75131 0.37708 1.00000
  O4 O 0.24869 0.24869 0.62292 1.00000
  O5 O 0.17529 0.17529 0.88176 1.00000
  O6 O 0.17122 0.61744 0.84917 1.00000
  O7 O 0.82878 0.38256 0.15083 1.00000
  O8 O 0.38256 0.82878 0.15083 1.00000
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