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Er2TiCoO6

Alexandria ALEX

Alex-ID: agm063347598 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2TiCoO6
Alex-ID
agm063347598
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.74
ų
Cell a
5.4981
Å
Cell b
5.4981
Å
Cell c
5.3904
Å
α angle
61.12
°
β angle
118.88
°
γ angle
120.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TiCoO6
Er
2.00 · 20.0%
Ti
1.00 · 10.0%
Co
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-3.2972
eV/atom
Corrected total energy
-86.8653
eV
Raw total energy
-80.7776
eV

Electronic Structure

Indirect band gap
1.9719
eV
Direct band gap
2.2792
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9507
μB

Additional Information

Prototype ID

ABC2D6_247_spg12

Decomposition

Er2TiO5 CoO

Computed at

2024-12-09 04:31:00.640646

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: agm063347598).

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 agm063347598
data_agm063347598
_cell_length_a     5.49807
_cell_length_b     5.49807
_cell_length_c     5.39041
_cell_angle_alpha  61.11635
_cell_angle_beta   118.88365
_cell_angle_gamma  120.41674
_cell_volume       116.74057
_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 0.24937 0.75063 0.71534 1.00000
  Er2 Er 0.75063 0.24937 0.28466 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73471 0.26529 0.86251 1.00000
  O2 O 0.18054 0.32676 0.66960 1.00000
  O3 O 0.32676 0.18054 0.33040 1.00000
  O4 O 0.67324 0.81946 0.66960 1.00000
  O5 O 0.81946 0.67324 0.33040 1.00000
  O6 O 0.26529 0.73471 0.13749 1.00000
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