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ZrTi9

Alexandria ALEX

Alex-ID: agm050465635 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ZrTi9
Alex-ID
agm050465635
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
357.99
ų
Cell a
4.6533
Å
Cell b
7.8028
Å
Cell c
10.8375
Å
α angle
65.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi9
Zr
2.00 · 10.0%
Ti
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-158.7800
eV
Raw total energy
-158.7800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
20.3429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_104_spg11

Decomposition

Ti Zr

Computed at

2024-10-15 15:43:31.297492

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: agm050465635).

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 agm050465635
data_agm050465635
_cell_length_a     4.65327
_cell_length_b     7.80282
_cell_length_c     10.83752
_cell_angle_alpha  65.47467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.99330
_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 0.25000 0.46901 0.92223 1.00000
  Zr2 Zr 0.75000 0.53099 0.07777 1.00000
  Ti1 Ti 0.25000 0.96403 0.43523 1.00000
  Ti2 Ti 0.75000 0.03597 0.56477 1.00000
  Ti3 Ti 0.25000 0.67242 0.32754 1.00000
  Ti4 Ti 0.75000 0.32758 0.67246 1.00000
  Ti5 Ti 0.25000 0.15987 0.82889 1.00000
  Ti6 Ti 0.75000 0.84013 0.17111 1.00000
  Ti7 Ti 0.25000 0.79179 0.03347 1.00000
  Ti8 Ti 0.75000 0.20821 0.96653 1.00000
  Ti9 Ti 0.25000 0.35991 0.25134 1.00000
  Ti10 Ti 0.75000 0.64009 0.74866 1.00000
  Ti11 Ti 0.25000 0.57037 0.61865 1.00000
  Ti12 Ti 0.75000 0.42963 0.38135 1.00000
  Ti13 Ti 0.25000 0.07310 0.14120 1.00000
  Ti14 Ti 0.75000 0.92690 0.85880 1.00000
  Ti15 Ti 0.25000 0.87130 0.72538 1.00000
  Ti16 Ti 0.75000 0.12870 0.27462 1.00000
  Ti17 Ti 0.25000 0.26698 0.53675 1.00000
  Ti18 Ti 0.75000 0.73302 0.46325 1.00000
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