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ZrSnTe3

Alexandria ALEX

Alex-ID: agm005777553 · Space group: C2/m (#12)

Basic Information

Formula
ZrSnTe3
Alex-ID
agm005777553
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.98
ų
Cell a
5.5555
Å
Cell b
9.2661
Å
Cell c
7.0706
Å
α angle
99.76
°
β angle
113.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSnTe3
Zr
2.00 · 20.0%
Sn
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.4934
eV/atom
Corrected total energy
-48.8860
eV
Raw total energy
-48.8860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
3.2907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5480_spg12

Decomposition

ZrTe2 SnTe

Computed at

2023-07-06 07:57:33.707266

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: agm005777553).

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 agm005777553
data_agm005777553
_cell_length_a     5.55545
_cell_length_b     9.26608
_cell_length_c     7.07059
_cell_angle_alpha  99.75921
_cell_angle_beta   113.13187
_cell_angle_gamma  90.00103
_cell_volume       328.97636
_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 0.85112 0.06908 0.70225 1.00000
  Zr2 Zr 0.14888 0.93092 0.29775 1.00000
  Sn1 Sn 0.60949 0.40094 0.21898 1.00000
  Sn2 Sn 0.39051 0.59906 0.78102 1.00000
  Te1 Te 0.07563 0.21428 0.15124 1.00000
  Te2 Te 0.92437 0.78572 0.84876 1.00000
  Te3 Te 0.37027 0.05871 0.74054 1.00000
  Te4 Te 0.62973 0.94129 0.25946 1.00000
  Te5 Te 0.16905 0.62037 0.33809 1.00000
  Te6 Te 0.83095 0.37963 0.66191 1.00000
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