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Zr3SbTe

Alexandria ALEX

Alex-ID: agm003722656 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3SbTe
Alex-ID
agm003722656
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.41
ų
Cell a
3.9946
Å
Cell b
8.6815
Å
Cell c
8.6818
Å
α angle
59.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3SbTe
Zr
6.00 · 60.0%
Sb
2.00 · 20.0%
Te
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4676
eV/atom
Formation energy
-0.2868
eV/atom
Corrected total energy
-68.6853
eV
Raw total energy
-68.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
9.7844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4845_spg65

Decomposition

Zr7Sb4 Zr5Te4

Computed at

2022-04-18 05:05:16.660772

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: agm003722656).

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 agm003722656
data_agm003722656
_cell_length_a     3.99464
_cell_length_b     8.68146
_cell_length_c     8.68176
_cell_angle_alpha  59.87477
_cell_angle_beta   89.99729
_cell_angle_gamma  89.99712
_cell_volume       260.41071
_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 0.86339 0.38358 0.84473 1.00000
  Zr2 Zr 0.86345 0.00438 0.64798 1.00000
  Zr3 Zr 0.86307 0.59570 0.05661 1.00000
  Zr4 Zr 0.36327 0.06512 0.11748 1.00000
  Zr5 Zr 0.86302 0.79248 0.43578 1.00000
  Zr6 Zr 0.36324 0.32375 0.37617 1.00000
  Sb1 Sb 0.36322 0.69401 0.74619 1.00000
  Sb2 Sb 0.86326 0.19447 0.24669 1.00000
  Te1 Te 0.36301 0.69462 0.24571 1.00000
  Te2 Te 0.36341 0.19342 0.74702 1.00000
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