Navigation

HEAS Data Platform · Materials Science Database

ZrTl2Se3

Alexandria ALEX

Alex-ID: agm005756801 · Space group: C2/m (#12)

Basic Information

Formula
ZrTl2Se3
Alex-ID
agm005756801
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.13
ų
Cell a
7.2868
Å
Cell b
7.2112
Å
Cell c
7.9784
Å
α angle
81.54
°
β angle
73.08
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTl2Se3
Zr
2.00 · 16.7%
Tl
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.8773
eV/atom
Corrected total energy
-58.0330
eV
Raw total energy
-58.0330
eV

Electronic Structure

Indirect band gap
0.8139
eV
Direct band gap
0.9531
eV
DOS at Fermi level
-0.0382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Zr(TlSe)4 ZrSe2

Computed at

2023-08-24 21:30:42.216880

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: agm005756801).

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 agm005756801
data_agm005756801
_cell_length_a     7.28680
_cell_length_b     7.21115
_cell_length_c     7.97843
_cell_angle_alpha  81.54393
_cell_angle_beta   73.07923
_cell_angle_gamma  59.65238
_cell_volume       346.12839
_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 0.66815 0.66370 0.00000 1.00000
  Zr2 Zr 0.33185 0.33630 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.15082 0.69836 0.50000 1.00000
  Tl4 Tl 0.84918 0.30164 0.50000 1.00000
  Se1 Se 0.45364 0.61721 0.79008 1.00000
  Se2 Se 0.31357 0.00000 0.19477 1.00000
  Se3 Se 0.54636 0.38279 0.20992 1.00000
  Se4 Se 0.92915 0.61721 0.20993 1.00000
  Se5 Se 0.07085 0.38279 0.79007 1.00000
  Se6 Se 0.68643 0.00000 0.80523 1.00000
Get direct link