Ho2Pt3O10

Alexandria ALEX

Alex-ID: agm008075583 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ho2Pt3O10

Alex-ID

agm008075583

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

356.40

Å³

Cell a

9.1476

Cell b

9.1476

Cell c

7.4133

α angle

70.98

β angle

70.98

γ angle

37.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2Pt3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.2928

eV/atom

Formation energy

-1.7398

eV/atom

Corrected total energy

-206.1997

Raw total energy

-192.1539

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0189

DOS at Fermi level

19.5191

Total magnetisation

-0.0043

μB

Additional Information

Prototype ID

A2B3C10_26_spg12

Decomposition

PtO4 Ho2Pt2O7 PtO2

Computed at

2024-05-30 15:23:43.439776

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: agm008075583).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008075583
data_agm008075583
_cell_length_a     9.14760
_cell_length_b     9.14760
_cell_length_c     7.41331
_cell_angle_alpha  70.97943
_cell_angle_beta   70.97943
_cell_angle_gamma  37.73209
_cell_volume       356.40120
_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
  Ho1 Ho 0.27461 0.27461 0.83802 1.00000
  Ho2 Ho 0.72538 0.72538 0.16198 1.00000
  Ho3 Ho 0.38731 0.38731 0.16111 1.00000
  Ho4 Ho 0.61269 0.61269 0.83889 1.00000
  Pt1 Pt 0.07755 0.07755 0.03834 1.00000
  Pt2 Pt 0.92245 0.92245 0.96166 1.00000
  Pt3 Pt 0.18100 0.18100 0.46350 1.00000
  Pt4 Pt 0.81900 0.81900 0.53650 1.00000
  Pt5 Pt 0.74642 0.25358 0.50000 1.00000
  Pt6 Pt 0.25358 0.74642 0.50000 1.00000
  O1 O 0.85497 0.38577 0.42469 1.00000
  O2 O 0.38577 0.85497 0.42469 1.00000
  O3 O 0.14503 0.61423 0.57531 1.00000
  O4 O 0.61423 0.14503 0.57531 1.00000
  O5 O 0.89972 0.41018 0.03362 1.00000
  O6 O 0.41018 0.89972 0.03362 1.00000
  O7 O 0.10028 0.58982 0.96638 1.00000
  O8 O 0.58982 0.10028 0.96638 1.00000
  O9 O 0.00130 0.00130 0.31695 1.00000
  O10 O 0.99870 0.99870 0.68305 1.00000
  O11 O 0.15145 0.15145 0.76117 1.00000
  O12 O 0.84855 0.84855 0.23883 1.00000
  O13 O 0.24992 0.24992 0.19574 1.00000
  O14 O 0.75008 0.75008 0.80426 1.00000
  O15 O 0.50122 0.50122 0.31275 1.00000
  O16 O 0.49878 0.49878 0.68725 1.00000
  O17 O 0.75207 0.24793 0.00000 1.00000
  O18 O 0.24793 0.75207 0.00000 1.00000
  O19 O 0.00000 0.50000 0.50000 1.00000
  O20 O 0.50000 0.00000 0.50000 1.00000

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