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Er2ScVO6

Alexandria ALEX

Alex-ID: agm004952018 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Er2ScVO6
Alex-ID
agm004952018
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
125.61
ų
Cell a
5.5036
Å
Cell b
5.5034
Å
Cell c
5.7467
Å
α angle
61.41
°
β angle
61.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ScVO6
Er
2.00 · 20.0%
Sc
1.00 · 10.0%
V
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-3.6101
eV/atom
Corrected total energy
-90.4261
eV
Raw total energy
-84.5303
eV

Electronic Structure

Indirect band gap
2.0101
eV
Direct band gap
2.0283
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Er3ScO6 ErVO3 Sc2O3

Computed at

2022-07-31 05:51:40.146237

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: agm004952018).

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 agm004952018
data_agm004952018
_cell_length_a     5.50363
_cell_length_b     5.50336
_cell_length_c     5.74667
_cell_angle_alpha  61.40729
_cell_angle_beta   61.38568
_cell_angle_gamma  59.99909
_cell_volume       125.61060
_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 0.53174 0.53186 0.40450 1.00000
  Er2 Er 0.02812 0.02814 0.91570 1.00000
  Sc1 Sc 0.81150 0.81153 0.56549 1.00000
  V1 V 0.31548 0.31559 0.05335 1.00000
  O1 O 0.59687 0.18925 0.26034 1.00000
  O2 O 0.18945 0.95357 0.26019 1.00000
  O3 O 0.95359 0.59681 0.26005 1.00000
  O4 O 0.44761 0.68232 0.76531 1.00000
  O5 O 0.68235 0.10495 0.76523 1.00000
  O6 O 0.10489 0.44759 0.76505 1.00000
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