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HEAS Data Platform · Materials Science Database

TmTlV2O8

Alexandria ALEX

Alex-ID: agm019336643 · Space group: C2/m (#12)

Basic Information

Formula
TmTlV2O8
Alex-ID
agm019336643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.09
ų
Cell a
5.3089
Å
Cell b
5.3089
Å
Cell c
7.0798
Å
α angle
89.21
°
β angle
90.79
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTlV2O8
Tm
1.00 · 8.3%
Tl
1.00 · 8.3%
V
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-2.4915
eV/atom
Corrected total energy
-94.6386
eV
Raw total energy
-85.6563
eV

Electronic Structure

Indirect band gap
2.3867
eV
Direct band gap
2.4474
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

TlV3O9 Tl2O3 TmVO4

Computed at

2025-02-21 20:25:05

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: agm019336643).

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 agm019336643
data_agm019336643
_cell_length_a     5.30886
_cell_length_b     5.30886
_cell_length_c     7.07981
_cell_angle_alpha  89.21162
_cell_angle_beta   90.78838
_cell_angle_gamma  112.67194
_cell_volume       184.09341
_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 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  V1 V 0.35658 0.64342 0.74861 1.00000
  V2 V 0.64342 0.35658 0.25139 1.00000
  O1 O 0.78438 0.72236 0.24269 1.00000
  O2 O 0.24465 0.75535 0.94017 1.00000
  O3 O 0.24752 0.75248 0.54632 1.00000
  O4 O 0.75248 0.24752 0.45368 1.00000
  O5 O 0.75535 0.24465 0.05983 1.00000
  O6 O 0.27764 0.21562 0.24269 1.00000
  O7 O 0.72236 0.78438 0.75731 1.00000
  O8 O 0.21562 0.27764 0.75731 1.00000
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