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ErSc2VO6

Alexandria ALEX

Alex-ID: agm004952017 · Space group: R3 (#146)

Basic Information

Formula
ErSc2VO6
Alex-ID
agm004952017
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
122.30
ų
Cell a
5.4106
Å
Cell b
5.4101
Å
Cell c
5.7466
Å
α angle
61.94
°
β angle
61.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2VO6
Er
1.00 · 10.0%
Sc
2.00 · 20.0%
V
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-3.5666
eV/atom
Corrected total energy
-91.7594
eV
Raw total energy
-85.8636
eV

Electronic Structure

Indirect band gap
2.0405
eV
Direct band gap
2.0487
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

ErVO3 Sc2O3

Computed at

2022-07-31 04:52:28.042461

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: agm004952017).

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 agm004952017
data_agm004952017
_cell_length_a     5.41062
_cell_length_b     5.41011
_cell_length_c     5.74658
_cell_angle_alpha  61.93532
_cell_angle_beta   61.92984
_cell_angle_gamma  60.00114
_cell_volume       122.30337
_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 0.30442 0.30441 0.08683 1.00000
  Sc1 Sc 0.51785 0.51801 0.44641 1.00000
  Sc2 Sc 0.02583 0.02586 0.92248 1.00000
  V1 V 0.81687 0.81674 0.54973 1.00000
  O1 O 0.63764 0.21149 0.25775 1.00000
  O2 O 0.21186 0.89306 0.25745 1.00000
  O3 O 0.89313 0.63766 0.25767 1.00000
  O4 O 0.42185 0.72521 0.74572 1.00000
  O5 O 0.72535 0.10703 0.74552 1.00000
  O6 O 0.10680 0.42214 0.74564 1.00000
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