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ZrTe5

Alexandria ALEX

Alex-ID: agm005454438 · Space group: Cmmm (#65)

Basic Information

Formula
ZrTe5
Alex-ID
agm005454438
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
180.88
ų
Cell a
8.1926
Å
Cell b
8.1926
Å
Cell c
5.7022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe5
Zr
1.00 · 16.7%
Te
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4089
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-24.8281
eV
Raw total energy
-24.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.4642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_340_spg38

Decomposition

ZrTe5

Computed at

2023-03-22 04:07:51.989916

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: agm005454438).

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 agm005454438
data_agm005454438
_cell_length_a     8.19258
_cell_length_b     8.19258
_cell_length_c     5.70225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.79569
_cell_volume       180.88250
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.13666 0.86334 0.50000 1.00000
  Te2 Te 0.35788 0.64212 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.64212 0.35788 0.00000 1.00000
  Te5 Te 0.86334 0.13666 0.50000 1.00000
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