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Zr2Ti3Si4

Alexandria ALEX

Alex-ID: agm005677679 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr2Ti3Si4
Alex-ID
agm005677679
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.77
ų
Cell a
6.6523
Å
Cell b
6.8406
Å
Cell c
6.8308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ti3Si4
Zr
4.00 · 22.2%
Ti
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9199
eV/atom
Corrected total energy
-141.5046
eV
Raw total energy
-141.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.9723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Zr2Ti3Si4

Computed at

2023-06-28 08:58:15.947536

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: agm005677679).

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 agm005677679
data_agm005677679
_cell_length_a     6.65230
_cell_length_b     6.84064
_cell_length_c     6.83080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.07534
_cell_volume       293.77390
_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 0.56469 0.19144 0.32819 1.00000
  Zr2 Zr 0.93531 0.80856 0.82819 1.00000
  Zr3 Zr 0.43531 0.80856 0.67181 1.00000
  Zr4 Zr 0.06469 0.19144 0.17181 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.74607 0.25149 0.82318 1.00000
  Ti4 Ti 0.75393 0.74851 0.32318 1.00000
  Ti5 Ti 0.25393 0.74851 0.17682 1.00000
  Ti6 Ti 0.24607 0.25149 0.67682 1.00000
  Si1 Si 0.85921 0.07882 0.53612 1.00000
  Si2 Si 0.64079 0.92118 0.03612 1.00000
  Si3 Si 0.14079 0.92118 0.46388 1.00000
  Si4 Si 0.35921 0.07882 0.96388 1.00000
  Si5 Si 0.86924 0.49304 0.12578 1.00000
  Si6 Si 0.63076 0.50696 0.62578 1.00000
  Si7 Si 0.13076 0.50696 0.87422 1.00000
  Si8 Si 0.36924 0.49304 0.37422 1.00000
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