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HoPtO3

Alexandria ALEX

Alex-ID: agm002228535 · Space group: P2_1/m (#11)

Basic Information

Formula
HoPtO3
Alex-ID
agm002228535
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
127.19
ų
Cell a
3.4889
Å
Cell b
5.3406
Å
Cell c
6.8262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPtO3
O
6.00 · 60.0%
Ho
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-2.3580
eV/atom
Corrected total energy
-74.6622
eV
Raw total energy
-70.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.4339
Total magnetisation
1.7296
μB

Additional Information

Prototype ID

ABC3_28_spg11

Decomposition

Ho2O3 Ho2Pt2O7 Pt

Computed at

2018-07-12 20:12:59

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: agm002228535).

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 agm002228535
data_agm002228535
_cell_length_a     3.48894
_cell_length_b     5.34062
_cell_length_c     6.82622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.46680
_cell_volume       127.18938
_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
  O1 O 0.76145 0.32559 0.56001 1.00000
  O2 O 0.23855 0.67441 0.43999 1.00000
  O3 O 0.23855 0.67441 0.06001 1.00000
  O4 O 0.76145 0.32559 0.93999 1.00000
  O5 O 0.82155 0.83190 0.75000 1.00000
  O6 O 0.17845 0.16810 0.25000 1.00000
  Ho1 Ho 0.28177 0.49773 0.75000 1.00000
  Ho2 Ho 0.71823 0.50227 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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