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PmHO2

Alexandria ALEX

Alex-ID: agm005698541 · Space group: P2_1/m (#11)

Basic Information

Formula
PmHO2
Alex-ID
agm005698541
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
99.86
ų
Cell a
3.8142
Å
Cell b
4.4280
Å
Cell c
6.2395
Å
α angle
108.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHO2
Pm
2.00 · 25.0%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9613
eV/atom
Corrected total energy
-59.5037
eV
Raw total energy
-56.6945
eV

Electronic Structure

Indirect band gap
3.8768
eV
Direct band gap
4.0029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_100_spg11

Decomposition

PmHO2

Computed at

2023-07-10 11:55:24.956038

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: agm005698541).

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 agm005698541
data_agm005698541
_cell_length_a     3.81423
_cell_length_b     4.42798
_cell_length_c     6.23948
_cell_angle_alpha  108.62964
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.85912
_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
  Pm1 Pm 0.25000 0.66658 0.30999 1.00000
  Pm2 Pm 0.75000 0.33342 0.69001 1.00000
  H1 H 0.75000 0.97579 0.07067 1.00000
  H2 H 0.25000 0.02421 0.92933 1.00000
  O1 O 0.75000 0.76285 0.54397 1.00000
  O2 O 0.25000 0.23715 0.45603 1.00000
  O3 O 0.75000 0.75180 0.06054 1.00000
  O4 O 0.25000 0.24820 0.93946 1.00000
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