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Ti2(VH3)3

Alexandria ALEX

Alex-ID: agm006190847 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2(VH3)3
Alex-ID
agm006190847
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
99.58
ų
Cell a
4.6458
Å
Cell b
4.6456
Å
Cell c
5.3278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(VH3)3
Ti
2.00 · 14.3%
V
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4401
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-72.0601
eV
Raw total energy
-72.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.0847
Total magnetisation
1.7957
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

Ti(VH3)2 V3H2 TiH2

Computed at

2024-02-02 12:09:20

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: agm006190847).

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 agm006190847
data_agm006190847
_cell_length_a     4.64580
_cell_length_b     4.64556
_cell_length_c     5.32777
_cell_angle_alpha  89.99698
_cell_angle_beta   90.00129
_cell_angle_gamma  120.00431
_cell_volume       99.57600
_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
  Ti1 Ti 0.33333 0.66668 0.79950 1.00000
  Ti2 Ti 0.66667 0.33332 0.20050 1.00000
  V1 V 0.33333 0.66664 0.32058 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.66667 0.33336 0.67942 1.00000
  H1 H 0.87530 0.75061 0.32480 1.00000
  H2 H 0.87532 0.12470 0.32479 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.12468 0.87530 0.67521 1.00000
  H5 H 0.75062 0.87529 0.67521 1.00000
  H6 H 0.24938 0.12471 0.32479 1.00000
  H7 H 0.12470 0.24939 0.67520 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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