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PrHO2

Alexandria ALEX

Alex-ID: agm079106877 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
PrHO2
Alex-ID
agm079106877
Elements
3
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
209.36
ų
Cell a
3.8891
Å
Cell b
4.4313
Å
Cell c
12.1484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHO2
Pr
4.00 · 25.0%
H
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-2.9064
eV/atom
Corrected total energy
-118.2634
eV
Raw total energy
-112.6450
eV

Electronic Structure

Indirect band gap
3.9470
eV
Direct band gap
3.9470
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8687_spg62

Decomposition

PrHO2

Computed at

2025-01-09 15:27:30

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: agm079106877).

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 agm079106877
data_agm079106877
_cell_length_a     3.88908
_cell_length_b     4.43129
_cell_length_c     12.14842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.36151
_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 0.75194 0.78708 0.65415 1.00000
  Pr2 Pr 0.74806 0.21292 0.15415 1.00000
  Pr3 Pr 0.25194 0.71292 0.34585 1.00000
  Pr4 Pr 0.24806 0.28708 0.84585 1.00000
  H1 H 0.33420 0.19221 0.52385 1.00000
  H2 H 0.16580 0.80779 0.02385 1.00000
  H3 H 0.83420 0.30779 0.47615 1.00000
  H4 H 0.66580 0.69221 0.97615 1.00000
  O1 O 0.74899 0.28802 0.73155 1.00000
  O2 O 0.75101 0.71198 0.23155 1.00000
  O3 O 0.24899 0.21198 0.26845 1.00000
  O4 O 0.25101 0.78802 0.76845 1.00000
  O5 O 0.76417 0.48896 0.97324 1.00000
  O6 O 0.73583 0.51104 0.47324 1.00000
  O7 O 0.26417 0.01104 0.02676 1.00000
  O8 O 0.23583 0.98896 0.52676 1.00000
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