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ScMn2VO6

Alexandria ALEX

Alex-ID: agm004951968 · Space group: P1 (#1)

Basic Information

Formula
ScMn2VO6
Alex-ID
agm004951968
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.68
ų
Cell a
5.1378
Å
Cell b
5.1886
Å
Cell c
5.5687
Å
α angle
62.34
°
β angle
63.35
°
γ angle
60.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn2VO6
Sc
1.00 · 10.0%
Mn
2.00 · 20.0%
V
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-2.5012
eV/atom
Corrected total energy
-88.5508
eV
Raw total energy
-79.2934
eV

Electronic Structure

Indirect band gap
1.0526
eV
Direct band gap
1.1339
eV
DOS at Fermi level
-0.0155
Total magnetisation
8.0055
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sc2MnO4 Mn3V2O8

Computed at

2022-07-31 06:05:02.133143

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: agm004951968).

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 agm004951968
data_agm004951968
_cell_length_a     5.13782
_cell_length_b     5.18863
_cell_length_c     5.56867
_cell_angle_alpha  62.33631
_cell_angle_beta   63.34550
_cell_angle_gamma  60.50590
_cell_volume       109.68171
_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
  Sc1 Sc 0.81111 0.80663 0.57812 1.00000
  Mn1 Mn 0.52977 0.53004 0.41045 1.00000
  Mn2 Mn 0.01163 0.00488 0.97217 1.00000
  V1 V 0.32172 0.33024 0.03486 1.00000
  O1 O 0.59456 0.20928 0.23547 1.00000
  O2 O 0.19727 0.95251 0.24005 1.00000
  O3 O 0.95219 0.60372 0.23774 1.00000
  O4 O 0.40025 0.72200 0.76669 1.00000
  O5 O 0.72697 0.10472 0.76809 1.00000
  O6 O 0.11611 0.39758 0.77157 1.00000
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