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Na5ZrTe5

Alexandria ALEX

Alex-ID: agm003673556 · Space group: C2/m (#12)

Basic Information

Formula
Na5ZrTe5
Alex-ID
agm003673556
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.28
ų
Cell a
6.0232
Å
Cell b
8.0435
Å
Cell c
8.8590
Å
α angle
106.75
°
β angle
90.00
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5ZrTe5
Na
5.00 · 45.5%
Zr
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.7760
eV/atom
Corrected total energy
-39.3880
eV
Raw total energy
-39.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3207
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Na2ZrTe3 ZrTe5 Na2Te

Computed at

2022-04-09 15:09:55.055423

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: agm003673556).

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 agm003673556
data_agm003673556
_cell_length_a     6.02321
_cell_length_b     8.04348
_cell_length_c     8.85897
_cell_angle_alpha  106.74573
_cell_angle_beta   90.00000
_cell_angle_gamma  111.98822
_cell_volume       378.27598
_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
  Na1 Na 0.69798 0.39596 0.32623 1.00000
  Na2 Na 0.68621 0.37243 0.86068 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.31379 0.62757 0.13932 1.00000
  Na5 Na 0.30202 0.60404 0.67377 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.86027 0.72055 0.16773 1.00000
  Te2 Te 0.85013 0.70027 0.69115 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.14987 0.29973 0.30885 1.00000
  Te5 Te 0.13973 0.27945 0.83227 1.00000
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