Navigation

HEAS Data Platform · Materials Science Database

ZrTiTl2

Alexandria ALEX

Alex-ID: agm005103883 · Space group: R3m (#160)

Basic Information

Formula
ZrTiTl2
Alex-ID
agm005103883
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
100.75
ų
Cell a
4.3232
Å
Cell b
4.3232
Å
Cell c
6.7062
Å
α angle
71.20
°
β angle
71.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiTl2
Zr
1.00 · 25.0%
Ti
1.00 · 25.0%
Tl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4533
eV/atom
Formation energy
0.4071
eV/atom
Corrected total energy
-19.5474
eV
Raw total energy
-19.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.8259
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Ti3Tl Tl Zr3Tl

Computed at

2022-07-06 23:58:01.032836

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: agm005103883).

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 agm005103883
data_agm005103883
_cell_length_a     4.32317
_cell_length_b     4.32317
_cell_length_c     6.70620
_cell_angle_alpha  71.19633
_cell_angle_beta   71.19633
_cell_angle_gamma  60.00000
_cell_volume       100.74719
_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 0.67111 0.67111 0.98668 1.00000
  Ti1 Ti 0.49317 0.49317 0.52049 1.00000
  Tl1 Tl 0.08697 0.08697 0.73909 1.00000
  Tl2 Tl 0.24875 0.24875 0.25374 1.00000
Get direct link