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Zr(Ti3V)2

Alexandria ALEX

Alex-ID: agm017087906 · Space group: C2/m (#12)

Basic Information

Formula
Zr(Ti3V)2
Alex-ID
agm017087906
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.52
ų
Cell a
5.3274
Å
Cell b
5.3274
Å
Cell c
9.6788
Å
α angle
74.73
°
β angle
74.73
°
γ angle
35.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Ti3V)2
Zr
1.00 · 11.1%
Ti
6.00 · 66.7%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
0.0750
eV/atom
Corrected total energy
-73.4796
eV
Raw total energy
-73.4796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
12.1115
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_513_spg2

Decomposition

Zr Ti V

Computed at

2024-10-15 14:28:04.226267

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: agm017087906).

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 agm017087906
data_agm017087906
_cell_length_a     5.32740
_cell_length_b     5.32740
_cell_length_c     9.67883
_cell_angle_alpha  74.72580
_cell_angle_beta   74.72580
_cell_angle_gamma  35.56212
_cell_volume       153.52414
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.30986 0.30986 0.37017 1.00000
  Ti2 Ti 0.69014 0.69014 0.62983 1.00000
  Ti3 Ti 0.65914 0.65914 0.94958 1.00000
  Ti4 Ti 0.00947 0.00947 0.18566 1.00000
  Ti5 Ti 0.99053 0.99053 0.81434 1.00000
  Ti6 Ti 0.34086 0.34086 0.05042 1.00000
  V1 V 0.68150 0.68150 0.24309 1.00000
  V2 V 0.31850 0.31850 0.75691 1.00000
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