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LaTi9V2

Alexandria ALEX

Alex-ID: agm046263748 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTi9V2
Alex-ID
agm046263748
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
212.30
ų
Cell a
4.7718
Å
Cell b
4.7718
Å
Cell c
9.3237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTi9V2
La
1.00 · 8.3%
Ti
9.00 · 75.0%
V
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.1412
eV/atom
Corrected total energy
-92.5248
eV
Raw total energy
-92.5248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_113_spg123

Decomposition

La Ti V

Computed at

2024-10-15 14:48:30.280654

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: agm046263748).

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 agm046263748
data_agm046263748
_cell_length_a     4.77176
_cell_length_b     4.77176
_cell_length_c     9.32370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.29752
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.32132 1.00000
  Ti3 Ti 0.50000 0.50000 0.67868 1.00000
  Ti4 Ti 0.50000 0.00000 0.20197 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.00000 0.79803 1.00000
  Ti7 Ti 0.00000 0.50000 0.20197 1.00000
  Ti8 Ti 0.00000 0.50000 0.50000 1.00000
  Ti9 Ti 0.00000 0.50000 0.79803 1.00000
  V1 V 0.00000 0.00000 0.36342 1.00000
  V2 V 0.00000 0.00000 0.63658 1.00000
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