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PrHgO2

Alexandria ALEX

Alex-ID: agm005773697 · Space group: P2_1/m (#11)

Basic Information

Formula
PrHgO2
Alex-ID
agm005773697
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
163.48
ų
Cell a
3.7654
Å
Cell b
6.6570
Å
Cell c
6.8568
Å
α angle
107.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHgO2
Pr
2.00 · 25.0%
Hg
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-2.3405
eV/atom
Corrected total energy
-48.8464
eV
Raw total energy
-46.0373
eV

Electronic Structure

Indirect band gap
0.5108
eV
Direct band gap
0.5468
eV
DOS at Fermi level
-0.0933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9455_spg11

Decomposition

Pr2HgO4 Hg

Computed at

2023-07-13 05:43:42.009790

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: agm005773697).

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 agm005773697
data_agm005773697
_cell_length_a     3.76537
_cell_length_b     6.65704
_cell_length_c     6.85676
_cell_angle_alpha  107.98426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.47541
_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
  Pr1 Pr 0.25000 0.75092 0.49364 1.00000
  Pr2 Pr 0.75000 0.24908 0.50636 1.00000
  Hg1 Hg 0.25000 0.33681 0.00136 1.00000
  Hg2 Hg 0.75000 0.66319 0.99864 1.00000
  O1 O 0.75000 0.88021 0.33060 1.00000
  O2 O 0.25000 0.35234 0.34193 1.00000
  O3 O 0.75000 0.64766 0.65807 1.00000
  O4 O 0.25000 0.11979 0.66940 1.00000
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