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Zr8SnTe2

Alexandria ALEX

Alex-ID: agm003535271 · Space group: C2/m (#12)

Basic Information

Formula
Zr8SnTe2
Alex-ID
agm003535271
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.08
ų
Cell a
5.3651
Å
Cell b
7.5418
Å
Cell c
7.5418
Å
α angle
114.72
°
β angle
100.12
°
γ angle
100.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8SnTe2
Zr
8.00 · 72.7%
Sn
1.00 · 9.1%
Te
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.2716
eV/atom
Corrected total energy
-81.6591
eV
Raw total energy
-81.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.0618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Zr3Te Zr5Sn3 Zr

Computed at

2022-03-18 17:57:33.960281

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: agm003535271).

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 agm003535271
data_agm003535271
_cell_length_a     5.36515
_cell_length_b     7.54178
_cell_length_c     7.54178
_cell_angle_alpha  114.72257
_cell_angle_beta   100.11569
_cell_angle_gamma  100.11569
_cell_volume       262.08148
_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 0.88262 0.91531 0.68596 1.00000
  Zr2 Zr 0.88262 0.68596 0.91531 1.00000
  Zr3 Zr 0.33110 0.60932 0.60932 1.00000
  Zr4 Zr 0.50000 0.76275 0.23725 1.00000
  Zr5 Zr 0.50000 0.23725 0.76275 1.00000
  Zr6 Zr 0.66890 0.39068 0.39068 1.00000
  Zr7 Zr 0.11738 0.31404 0.08469 1.00000
  Zr8 Zr 0.11738 0.08469 0.31404 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.31235 0.68765 1.00000
  Te2 Te 0.00000 0.68765 0.31235 1.00000
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