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Er2TiOs3

Alexandria ALEX

Alex-ID: agm034404607 · Space group: R-3m (#166)

Basic Information

Formula
Er2TiOs3
Alex-ID
agm034404607
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.35
ų
Cell a
5.2655
Å
Cell b
5.2655
Å
Cell c
5.2655
Å
α angle
62.67
°
β angle
62.67
°
γ angle
62.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TiOs3
Er
2.00 · 33.3%
Ti
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.3808
eV/atom
Corrected total energy
-52.9948
eV
Raw total energy
-52.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.6374
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_2942_spg8

Decomposition

Er5Os2 TiOs ErOs2

Computed at

2025-02-28 21:30:31

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: agm034404607).

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 agm034404607
data_agm034404607
_cell_length_a     5.26548
_cell_length_b     5.26548
_cell_length_c     5.26548
_cell_angle_alpha  62.66501
_cell_angle_beta   62.66501
_cell_angle_gamma  62.66501
_cell_volume       109.35121
_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
  Er1 Er 0.37535 0.37535 0.37535 1.00000
  Er2 Er 0.62465 0.62465 0.62465 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
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