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TmSc3V4O16

Alexandria ALEX

Alex-ID: agm020870592 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
TmSc3V4O16
Alex-ID
agm020870592
Elements
4
Sites
24
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
299.23
ų
Cell a
5.8029
Å
Cell b
5.8029
Å
Cell c
9.8085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc3V4O16
Tm
1.00 · 4.2%
Sc
3.00 · 12.5%
V
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-3.0873
eV/atom
Corrected total energy
-213.3675
eV
Raw total energy
-195.4028
eV

Electronic Structure

Indirect band gap
2.7213
eV
Direct band gap
2.7213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_4_spg21

Decomposition

ScVO4 TmVO4

Computed at

2024-11-02 09:15:31.977712

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: agm020870592).

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 agm020870592
data_agm020870592
_cell_length_a     5.80285
_cell_length_b     5.80285
_cell_length_c     9.80849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.04483
_cell_volume       299.22797
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.75185 1.00000
  Sc3 Sc 0.50000 0.00000 0.24815 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.75707 1.00000
  V4 V 0.00000 0.50000 0.24293 1.00000
  O1 O 0.77382 0.58051 0.59696 1.00000
  O2 O 0.27469 0.08059 0.09645 1.00000
  O3 O 0.58051 0.77382 0.40304 1.00000
  O4 O 0.08059 0.27469 0.90355 1.00000
  O5 O 0.90813 0.22511 0.33940 1.00000
  O6 O 0.42168 0.72355 0.85083 1.00000
  O7 O 0.22511 0.90813 0.66060 1.00000
  O8 O 0.72355 0.42168 0.14917 1.00000
  O9 O 0.41949 0.22618 0.40304 1.00000
  O10 O 0.91941 0.72531 0.90355 1.00000
  O11 O 0.22618 0.41949 0.59696 1.00000
  O12 O 0.72531 0.91941 0.09645 1.00000
  O13 O 0.77489 0.09187 0.66060 1.00000
  O14 O 0.27645 0.57832 0.14917 1.00000
  O15 O 0.09187 0.77489 0.33940 1.00000
  O16 O 0.57832 0.27645 0.85083 1.00000
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