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LaTi12V5

Alexandria ALEX

Alex-ID: agm068463545 · Space group: P1 (#1)

Basic Information

Formula
LaTi12V5
Alex-ID
agm068463545
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
303.07
ų
Cell a
4.6518
Å
Cell b
5.3574
Å
Cell c
13.8782
Å
α angle
102.72
°
β angle
88.22
°
γ angle
115.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTi12V5
La
1.00 · 5.6%
Ti
12.00 · 66.7%
V
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-142.5712
eV
Raw total energy
-142.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
24.3397
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

La Ti V

Computed at

2024-10-15 16:53:47.539059

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: agm068463545).

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 agm068463545
data_agm068463545
_cell_length_a     4.65181
_cell_length_b     5.35740
_cell_length_c     13.87824
_cell_angle_alpha  102.72474
_cell_angle_beta   88.21995
_cell_angle_gamma  115.74043
_cell_volume       303.07386
_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 0.20997 0.03013 0.10336 1.00000
  Ti1 Ti 0.08689 0.80991 0.76459 1.00000
  Ti2 Ti 0.34595 0.25611 0.44157 1.00000
  Ti3 Ti 0.40383 0.53079 0.27972 1.00000
  Ti4 Ti 0.01322 0.52641 0.92626 1.00000
  Ti5 Ti 0.02095 0.76661 0.28219 1.00000
  Ti6 Ti 0.67088 0.91384 0.92288 1.00000
  Ti7 Ti 0.75034 0.15078 0.28508 1.00000
  Ti8 Ti 0.40321 0.30592 0.92929 1.00000
  Ti9 Ti 0.68605 0.93594 0.45760 1.00000
  Ti10 Ti 0.01570 0.59522 0.45773 1.00000
  Ti11 Ti 0.41736 0.46569 0.74947 1.00000
  Ti12 Ti 0.74845 0.12601 0.74670 1.00000
  V1 V 0.15176 0.03216 0.60286 1.00000
  V2 V 0.80462 0.37149 0.60478 1.00000
  V3 V 0.46559 0.68857 0.60043 1.00000
  V4 V 0.89010 0.38963 0.10471 1.00000
  V5 V 0.53596 0.67673 0.10504 1.00000
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