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Ti4Zn2In3

Alexandria ALEX

Alex-ID: agm005642816 · Space group: C2/m (#12)

Basic Information

Formula
Ti4Zn2In3
Alex-ID
agm005642816
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.90
ų
Cell a
5.1185
Å
Cell b
4.0249
Å
Cell c
9.0013
Å
α angle
90.00
°
β angle
104.70
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Zn2In3
Ti
4.00 · 44.4%
Zn
2.00 · 22.2%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-42.9464
eV
Raw total energy
-42.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2080
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

TiZn Ti2In5 TiIn

Computed at

2023-06-30 22:17:08.576824

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: agm005642816).

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 agm005642816
data_agm005642816
_cell_length_a     5.11851
_cell_length_b     4.02494
_cell_length_c     9.00133
_cell_angle_alpha  90.00394
_cell_angle_beta   104.69645
_cell_angle_gamma  113.14158
_cell_volume       163.90143
_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
  Ti1 Ti 0.64788 0.32393 0.11033 1.00000
  Ti2 Ti 0.02961 0.01478 0.67995 1.00000
  Ti3 Ti 0.97039 0.98522 0.32005 1.00000
  Ti4 Ti 0.35212 0.67607 0.88967 1.00000
  Zn1 Zn 0.30547 0.65272 0.20928 1.00000
  Zn2 Zn 0.69453 0.34728 0.79072 1.00000
  In1 In 0.33923 0.66952 0.56078 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.66077 0.33048 0.43922 1.00000
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