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PrHO2

Alexandria ALEX

Alex-ID: agm002154012 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
PrHO2
Alex-ID
agm002154012
Elements
3
Sites
8
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
109.80
ų
Cell a
3.7495
Å
Cell b
5.0959
Å
Cell c
5.7464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHO2
Pr
2.00 · 25.0%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-2.8528
eV/atom
Corrected total energy
-58.7025
eV
Raw total energy
-55.8933
eV

Electronic Structure

Indirect band gap
4.3645
eV
Direct band gap
4.6248
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_68_spg31

Decomposition

PrHO2

Computed at

2018-05-29 09:44:58

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: agm002154012).

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 agm002154012
data_agm002154012
_cell_length_a     3.74948
_cell_length_b     5.09589
_cell_length_c     5.74641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.79610
_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 0.00000 0.71822 0.98363 1.00000
  Pr2 Pr 0.50000 0.28178 0.48363 1.00000
  H1 H 0.50000 0.18365 0.96189 1.00000
  H2 H 0.00000 0.81635 0.46189 1.00000
  O1 O 0.50000 0.02088 0.86229 1.00000
  O2 O 0.00000 0.52197 0.61496 1.00000
  O3 O 0.00000 0.97912 0.36229 1.00000
  O4 O 0.50000 0.47803 0.11496 1.00000
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