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Zr5Te3

Alexandria ALEX

Alex-ID: agm005520652 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr5Te3
Alex-ID
agm005520652
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
362.98
ų
Cell a
8.5175
Å
Cell b
8.5175
Å
Cell c
5.7774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Te3
Te
6.00 · 37.5%
Zr
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-113.3856
eV
Raw total energy
-113.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

Zr3Te Zr5Te4

Computed at

2023-08-01 00:19:43

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: agm005520652).

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 agm005520652
data_agm005520652
_cell_length_a     8.51751
_cell_length_b     8.51751
_cell_length_c     5.77740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       362.98485
_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
  Te1 Te 0.61630 0.00000 0.25000 1.00000
  Te2 Te 0.38370 0.00000 0.75000 1.00000
  Te3 Te 0.00000 0.61630 0.25000 1.00000
  Te4 Te 0.38370 0.38370 0.25000 1.00000
  Te5 Te 0.61630 0.61630 0.75000 1.00000
  Te6 Te 0.00000 0.38370 0.75000 1.00000
  Zr1 Zr 0.33333 0.66667 0.00000 1.00000
  Zr2 Zr 0.66667 0.33333 0.50000 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Zr4 Zr 0.33333 0.66667 0.50000 1.00000
  Zr5 Zr 0.26140 0.00000 0.25000 1.00000
  Zr6 Zr 0.73860 0.00000 0.75000 1.00000
  Zr7 Zr 0.00000 0.26140 0.25000 1.00000
  Zr8 Zr 0.73860 0.73860 0.25000 1.00000
  Zr9 Zr 0.26140 0.26140 0.75000 1.00000
  Zr10 Zr 0.00000 0.73860 0.75000 1.00000
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