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Zr5(TiSb2)2

Alexandria ALEX

Alex-ID: agm003362016 · Space group: Immm (#71)

Basic Information

Formula
Zr5(TiSb2)2
Alex-ID
agm003362016
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.05
ų
Cell a
3.6292
Å
Cell b
7.5421
Å
Cell c
10.3129
Å
α angle
111.42
°
β angle
100.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(TiSb2)2
Zr
5.00 · 45.5%
Ti
2.00 · 18.2%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
-0.3372
eV/atom
Corrected total energy
-78.7293
eV
Raw total energy
-78.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
8.4151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

ZrTiSb Zr5Sb3 ZrSb

Computed at

2022-02-05 18:09:08.138751

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: agm003362016).

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 agm003362016
data_agm003362016
_cell_length_a     3.62921
_cell_length_b     7.54211
_cell_length_c     10.31287
_cell_angle_alpha  111.41948
_cell_angle_beta   100.13425
_cell_angle_gamma  90.00000
_cell_volume       258.04896
_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 0.15380 0.92642 0.30760 1.00000
  Zr2 Zr 0.84620 0.07358 0.69240 1.00000
  Zr3 Zr 0.15393 0.38163 0.30785 1.00000
  Zr4 Zr 0.50000 0.00000 0.00000 1.00000
  Zr5 Zr 0.84607 0.61837 0.69215 1.00000
  Ti1 Ti 0.57649 0.57647 0.15298 1.00000
  Ti2 Ti 0.42351 0.42353 0.84702 1.00000
  Sb1 Sb 0.72206 0.72222 0.44412 1.00000
  Sb2 Sb 0.99995 0.70766 0.99991 1.00000
  Sb3 Sb 0.27794 0.27778 0.55588 1.00000
  Sb4 Sb 0.00005 0.29234 0.00009 1.00000
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