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ZrTe5

Alexandria ALEX

Alex-ID: agm005449168 · Space group: Cm (#8)

Basic Information

Formula
ZrTe5
Alex-ID
agm005449168
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
184.56
ų
Cell a
5.9562
Å
Cell b
5.9562
Å
Cell c
8.4969
Å
α angle
81.57
°
β angle
81.57
°
γ angle
38.30
°

Composition

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

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.3434
eV/atom
Corrected total energy
-26.3167
eV
Raw total energy
-26.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
3.5244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_89_spg8

Decomposition

ZrTe5

Computed at

2023-03-22 04:06:54.266861

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: agm005449168).

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 agm005449168
data_agm005449168
_cell_length_a     5.95622
_cell_length_b     5.95622
_cell_length_c     8.49694
_cell_angle_alpha  81.56864
_cell_angle_beta   81.56864
_cell_angle_gamma  38.29890
_cell_volume       184.55877
_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 0.24313 0.24313 0.99711 1.00000
  Te1 Te 0.94943 0.94943 0.95214 1.00000
  Te2 Te 0.36450 0.36450 0.29302 1.00000
  Te3 Te 0.69886 0.69886 0.74032 1.00000
  Te4 Te 0.63349 0.63349 0.24162 1.00000
  Te5 Te 0.94391 0.94391 0.60913 1.00000
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