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LaZrAlTlV

Alexandria ALEX

Alex-ID: agm002056808 · Space group: P1 (#1)

Basic Information

Formula
LaZrAlTlV
Alex-ID
agm002056808
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.40
ų
Cell a
3.1832
Å
Cell b
5.8735
Å
Cell c
6.4274
Å
α angle
81.32
°
β angle
76.30
°
γ angle
77.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrAlTlV
Tl
1.00 · 20.0%
V
1.00 · 20.0%
Al
1.00 · 20.0%
Zr
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4574
eV/atom
Formation energy
0.0915
eV/atom
Corrected total energy
-28.2483
eV
Raw total energy
-28.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
3.1275
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCDE_16_spg8

Decomposition

Zr6Al7 AlV7 Zr4Al3 LaTl

Computed at

2021-09-24 23:35:20

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: agm002056808).

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 agm002056808
data_agm002056808
_cell_length_a     3.18318
_cell_length_b     5.87347
_cell_length_c     6.42741
_cell_angle_alpha  81.31870
_cell_angle_beta   76.30376
_cell_angle_gamma  77.62848
_cell_volume       113.40299
_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
  Tl1 Tl 0.64822 0.75399 0.10806 1.00000
  V1 V 0.91609 0.80787 0.50267 1.00000
  Al1 Al 0.20392 0.05359 0.75855 1.00000
  Zr1 Zr 0.46790 0.50282 0.76585 1.00000
  La1 La 0.01034 0.22434 0.29744 1.00000
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