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Ti5(VH2)2

Alexandria ALEX

Alex-ID: agm003362003 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(VH2)2
Alex-ID
agm003362003
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.34
ų
Cell a
2.7039
Å
Cell b
7.0846
Å
Cell c
12.3929
Å
α angle
30.96
°
β angle
96.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(VH2)2
Ti
5.00 · 45.5%
V
2.00 · 18.2%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.1969
eV/atom
Corrected total energy
-72.8368
eV
Raw total energy
-72.8368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
10.9268
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_390_spg12

Decomposition

Ti V TiH2

Computed at

2022-02-05 05:34:02.546241

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: agm003362003).

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 agm003362003
data_agm003362003
_cell_length_a     2.70392
_cell_length_b     7.08456
_cell_length_c     12.39293
_cell_angle_alpha  30.95632
_cell_angle_beta   96.26292
_cell_angle_gamma  90.00000
_cell_volume       119.33686
_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 0.14124 0.87845 0.28248 1.00000
  Ti2 Ti 0.85876 0.12155 0.71752 1.00000
  Ti3 Ti 0.21772 0.27026 0.43544 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Ti5 Ti 0.78228 0.72974 0.56456 1.00000
  V1 V 0.57013 0.42265 0.14025 1.00000
  V2 V 0.42987 0.57735 0.85975 1.00000
  H1 H 0.65028 0.64090 0.30057 1.00000
  H2 H 0.06341 0.63421 0.12682 1.00000
  H3 H 0.34972 0.35910 0.69943 1.00000
  H4 H 0.93659 0.36579 0.87318 1.00000
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