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Zr2TiTl

Alexandria ALEX

Alex-ID: agm005681706 · Space group: C2/m (#12)

Basic Information

Formula
Zr2TiTl
Alex-ID
agm005681706
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.83
ų
Cell a
5.2737
Å
Cell b
6.1587
Å
Cell c
6.1587
Å
α angle
62.33
°
β angle
77.97
°
γ angle
77.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiTl
Zr
4.00 · 50.0%
Ti
2.00 · 25.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0452
eV/atom
Corrected total energy
-55.0762
eV
Raw total energy
-55.0762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.3802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3900_spg2

Decomposition

Ti3Tl Zr3Tl

Computed at

2023-07-13 17:06:40.396424

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: agm005681706).

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 agm005681706
data_agm005681706
_cell_length_a     5.27374
_cell_length_b     6.15869
_cell_length_c     6.15869
_cell_angle_alpha  62.33430
_cell_angle_beta   77.97040
_cell_angle_gamma  77.97040
_cell_volume       171.82525
_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 0.28057 0.62719 0.12771 1.00000
  Zr2 Zr 0.71943 0.87229 0.37281 1.00000
  Zr3 Zr 0.71943 0.37281 0.87229 1.00000
  Zr4 Zr 0.28057 0.12771 0.62719 1.00000
  Ti1 Ti 0.75228 0.89509 0.89509 1.00000
  Ti2 Ti 0.24772 0.10491 0.10491 1.00000
  Tl1 Tl 0.79473 0.35956 0.35956 1.00000
  Tl2 Tl 0.20527 0.64044 0.64044 1.00000
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