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Er2ScTlO6

Alexandria ALEX

Alex-ID: agm004951908 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Er2ScTlO6
Alex-ID
agm004951908
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
139.22
ų
Cell a
5.6694
Å
Cell b
5.6695
Å
Cell c
5.9774
Å
α angle
61.69
°
β angle
61.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ScTlO6
Er
2.00 · 20.0%
Sc
1.00 · 10.0%
Tl
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-3.2466
eV/atom
Corrected total energy
-80.0388
eV
Raw total energy
-75.8250
eV

Electronic Structure

Indirect band gap
2.2409
eV
Direct band gap
2.2409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Er3ScO6 Tl2O3 Sc2O3

Computed at

2022-07-31 04:39:33.950092

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: agm004951908).

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 agm004951908
data_agm004951908
_cell_length_a     5.66942
_cell_length_b     5.66953
_cell_length_c     5.97744
_cell_angle_alpha  61.68646
_cell_angle_beta   61.68811
_cell_angle_gamma  60.00026
_cell_volume       139.22099
_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 0.51990 0.51987 0.44035 1.00000
  Er2 Er 0.02603 0.02604 0.92186 1.00000
  Sc1 Sc 0.81117 0.81114 0.56655 1.00000
  Tl1 Tl 0.30343 0.30343 0.08973 1.00000
  O1 O 0.63252 0.19996 0.25782 1.00000
  O2 O 0.19992 0.90971 0.25785 1.00000
  O3 O 0.90972 0.63250 0.25787 1.00000
  O4 O 0.43810 0.71889 0.74103 1.00000
  O5 O 0.71885 0.10195 0.74106 1.00000
  O6 O 0.10196 0.43811 0.74109 1.00000
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