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Ho2TiOs3

Alexandria ALEX

Alex-ID: agm041099239 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ho2TiOs3
Alex-ID
agm041099239
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.58
ų
Cell a
5.5005
Å
Cell b
5.5005
Å
Cell c
8.3804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TiOs3
Ho
4.00 · 33.3%
Ti
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.3927
eV/atom
Corrected total energy
-106.1951
eV
Raw total energy
-106.1951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
12.2121
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

Ho5Os2 TiOs HoOs2

Computed at

2025-04-15 10:34:17

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: agm041099239).

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 agm041099239
data_agm041099239
_cell_length_a     5.50052
_cell_length_b     5.50052
_cell_length_c     8.38038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.58453
_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 0.66667 0.33333 0.43402 1.00000
  Ho2 Ho 0.33333 0.66667 0.56598 1.00000
  Ho3 Ho 0.33333 0.66667 0.93402 1.00000
  Ho4 Ho 0.66667 0.33333 0.06598 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.17171 0.34342 0.25000 1.00000
  Os2 Os 0.34342 0.17171 0.75000 1.00000
  Os3 Os 0.82829 0.65658 0.75000 1.00000
  Os4 Os 0.17171 0.82829 0.25000 1.00000
  Os5 Os 0.82829 0.17171 0.75000 1.00000
  Os6 Os 0.65658 0.82829 0.25000 1.00000
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