Navigation

HEAS Data Platform · Materials Science Database

Ti8Zn4Ag

Alexandria ALEX

Alex-ID: agm097514697 · Space group: Cm (#8)

Basic Information

Formula
Ti8Zn4Ag
Alex-ID
agm097514697
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
212.06
ų
Cell a
3.0345
Å
Cell b
9.8443
Å
Cell c
7.1848
Å
α angle
89.35
°
β angle
90.00
°
γ angle
81.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Zn4Ag
Ti
8.00 · 61.5%
Zn
4.00 · 30.8%
Ag
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-72.3332
eV
Raw total energy
-72.3332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5006
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C8_1720_spg8

Decomposition

Ti2Zn Ti3Zn2 TiAg

Computed at

2025-06-19 18:56:43

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: agm097514697).

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 agm097514697
data_agm097514697
_cell_length_a     3.03448
_cell_length_b     9.84435
_cell_length_c     7.18484
_cell_angle_alpha  89.35219
_cell_angle_beta   90.00175
_cell_angle_gamma  81.14379
_cell_volume       212.05621
_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 0.56775 0.17231 0.06805 1.00000
  Ti2 Ti 0.34981 0.60782 0.25743 1.00000
  Ti3 Ti 0.27509 0.75767 0.60984 1.00000
  Ti4 Ti 0.65353 0.00078 0.65835 1.00000
  Ti5 Ti 0.73024 0.84759 0.30428 1.00000
  Ti6 Ti 0.50240 0.30246 0.46038 1.00000
  Ti7 Ti 0.42403 0.45952 0.86627 1.00000
  Ti8 Ti 0.80833 0.69089 0.94414 1.00000
  Zn1 Zn 0.03885 0.22967 0.76090 1.00000
  Zn2 Zn 0.95938 0.38905 0.16598 1.00000
  Zn3 Zn 0.89203 0.52359 0.56599 1.00000
  Zn4 Zn 0.11368 0.08073 0.35827 1.00000
  Ag1 Ag 0.18486 0.93792 0.98012 1.00000
Get direct link