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LaTi4Nb3

Alexandria ALEX

Alex-ID: agm047444823 · Space group: P2_1/m (#11)

Basic Information

Formula
LaTi4Nb3
Alex-ID
agm047444823
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
299.98
ų
Cell a
9.3594
Å
Cell b
5.8042
Å
Cell c
5.8314
Å
α angle
71.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTi4Nb3
La
2.00 · 12.5%
Ti
8.00 · 50.0%
Nb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
0.2247
eV/atom
Corrected total energy
-129.8369
eV
Raw total energy
-129.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
24.3388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1812_spg10

Decomposition

TiNb7 La Ti

Computed at

2024-10-22 03:09:08.575691

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: agm047444823).

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 agm047444823
data_agm047444823
_cell_length_a     9.35944
_cell_length_b     5.80419
_cell_length_c     5.83139
_cell_angle_alpha  71.25266
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.97701
_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 0.75000 0.28843 0.25202 1.00000
  La2 La 0.25000 0.71157 0.74798 1.00000
  Ti1 Ti 0.75000 0.77948 0.21815 1.00000
  Ti2 Ti 0.75000 0.23276 0.76401 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Ti5 Ti 0.25000 0.76724 0.23599 1.00000
  Ti6 Ti 0.25000 0.22052 0.78185 1.00000
  Ti7 Ti 0.00000 0.50000 0.00000 1.00000
  Ti8 Ti 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.75000 0.74324 0.72133 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.25000 0.25676 0.27867 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Nb6 Nb 0.00000 0.00000 0.50000 1.00000
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