Navigation

HEAS Data Platform · Materials Science Database

ZrTl2SnTe4

Alexandria ALEX

Alex-ID: agm034731583 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
ZrTl2SnTe4
Alex-ID
agm034731583
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
269.30
ų
Cell a
7.7717
Å
Cell b
4.3479
Å
Cell c
8.3216
Å
α angle
90.00
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTl2SnTe4
Zr
1.00 · 12.5%
Tl
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5251
eV/atom
Corrected total energy
-34.0506
eV
Raw total energy
-34.0506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
0.6899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

ZrTl2SnTe4

Computed at

2025-07-01 15:24:03

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: agm034731583).

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 agm034731583
data_agm034731583
_cell_length_a     7.77168
_cell_length_b     4.34786
_cell_length_c     8.32163
_cell_angle_alpha  90.00000
_cell_angle_beta   106.72085
_cell_angle_gamma  90.00000
_cell_volume       269.30040
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74238 0.50000 0.28843 1.00000
  Te2 Te 0.25762 0.50000 0.71157 1.00000
  Te3 Te 0.72113 0.00000 0.70555 1.00000
  Te4 Te 0.27887 0.00000 0.29445 1.00000
Get direct link