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Zr5Te

Alexandria ALEX

Alex-ID: agm005449170 · Space group: Cmmm (#65)

Basic Information

Formula
Zr5Te
Alex-ID
agm005449170
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.39
ų
Cell a
7.4672
Å
Cell b
7.4672
Å
Cell c
4.9521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Te
Zr
5.00 · 83.3%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-47.1466
eV
Raw total energy
-47.1466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
7.6806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Zr3Te Zr

Computed at

2023-03-22 03:40:02.630843

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: agm005449170).

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 agm005449170
data_agm005449170
_cell_length_a     7.46716
_cell_length_b     7.46716
_cell_length_c     4.95212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.40082
_cell_volume       136.38510
_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 0.30578 0.69422 0.00000 1.00000
  Zr2 Zr 0.63939 0.36061 0.00000 1.00000
  Zr3 Zr 0.47191 0.52809 0.50000 1.00000
  Zr4 Zr 0.80376 0.19624 0.50000 1.00000
  Zr5 Zr 0.13980 0.86020 0.50000 1.00000
  Te1 Te 0.97270 0.02730 0.00000 1.00000
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