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TmV(HO2)3

Alexandria ALEX

Alex-ID: agm006753012 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
TmV(HO2)3
Alex-ID
agm006753012
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
124.89
ų
Cell a
5.6302
Å
Cell b
5.6302
Å
Cell c
5.6302
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmV(HO2)3
Tm
1.00 · 9.1%
V
1.00 · 9.1%
H
3.00 · 27.3%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-2.0979
eV/atom
Corrected total energy
-76.1350
eV
Raw total energy
-70.2393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0508
eV
DOS at Fermi level
8.0754
Total magnetisation
1.0548
μB

Additional Information

Prototype ID

ABC3D6_79_spg146

Decomposition

Tm(HO3)2 VO3 TmVO4 H2O

Computed at

2024-06-24 12:10:17.106464

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: agm006753012).

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 agm006753012
data_agm006753012
_cell_length_a     5.63022
_cell_length_b     5.63022
_cell_length_c     5.63022
_cell_angle_alpha  59.54335
_cell_angle_beta   59.54335
_cell_angle_gamma  59.54335
_cell_volume       124.89023
_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 0.55160 0.55160 0.55160 1.00000
  V1 V 0.84110 0.84110 0.84110 1.00000
  H1 H 0.20665 0.10540 0.69288 1.00000
  H2 H 0.10540 0.69288 0.20665 1.00000
  H3 H 0.69288 0.20665 0.10540 1.00000
  O1 O 0.94409 0.66145 0.21763 1.00000
  O2 O 0.21763 0.94409 0.66145 1.00000
  O3 O 0.54528 0.71028 0.09417 1.00000
  O4 O 0.09417 0.54528 0.71028 1.00000
  O5 O 0.71028 0.09417 0.54528 1.00000
  O6 O 0.66145 0.21763 0.94409 1.00000
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