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DyTlVO4

Alexandria ALEX

Alex-ID: agm005050797 · Space group: P2_1/m (#11)

Basic Information

Formula
DyTlVO4
Alex-ID
agm005050797
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
262.62
ų
Cell a
6.0521
Å
Cell b
5.9210
Å
Cell c
7.5744
Å
α angle
90.00
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlVO4
Dy
2.00 · 14.3%
Tl
2.00 · 14.3%
V
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-2.5927
eV/atom
Corrected total energy
-108.1412
eV
Raw total energy
-99.1588
eV

Electronic Structure

Indirect band gap
1.4302
eV
Direct band gap
1.5549
eV
DOS at Fermi level
-0.0002
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4_696_spg11

Decomposition

DyVO4 Tl

Computed at

2022-07-16 10:24:03.118620

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: agm005050797).

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 agm005050797
data_agm005050797
_cell_length_a     6.05212
_cell_length_b     5.92105
_cell_length_c     7.57444
_cell_angle_alpha  90.00000
_cell_angle_beta   104.63992
_cell_angle_gamma  90.00000
_cell_volume       262.61673
_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
  Dy1 Dy 0.82350 0.75000 0.44550 1.00000
  Dy2 Dy 0.17650 0.25000 0.55450 1.00000
  Tl1 Tl 0.71908 0.75000 0.91069 1.00000
  Tl2 Tl 0.28092 0.25000 0.08931 1.00000
  V1 V 0.30291 0.75000 0.35760 1.00000
  V2 V 0.69709 0.25000 0.64240 1.00000
  O1 O 0.92347 0.47540 0.65545 1.00000
  O2 O 0.07653 0.97540 0.34455 1.00000
  O3 O 0.07653 0.52460 0.34455 1.00000
  O4 O 0.92347 0.02460 0.65545 1.00000
  O5 O 0.48803 0.75000 0.20792 1.00000
  O6 O 0.51197 0.25000 0.79208 1.00000
  O7 O 0.48719 0.75000 0.57640 1.00000
  O8 O 0.51281 0.25000 0.42360 1.00000
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