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Ti4ZnMo

Alexandria ALEX

Alex-ID: agm005872015 · Space group: C2/m (#12)

Basic Information

Formula
Ti4ZnMo
Alex-ID
agm005872015
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.07
ų
Cell a
2.7751
Å
Cell b
4.8981
Å
Cell c
7.6681
Å
α angle
90.88
°
β angle
79.57
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4ZnMo
Ti
4.00 · 66.7%
Zn
1.00 · 16.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-43.5886
eV
Raw total energy
-43.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
9.1227
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC4_3021_spg2

Decomposition

Ti2ZnMo Ti

Computed at

2023-07-31 13:58:12.564099

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: agm005872015).

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 agm005872015
data_agm005872015
_cell_length_a     2.77508
_cell_length_b     4.89810
_cell_length_c     7.66813
_cell_angle_alpha  90.87831
_cell_angle_beta   79.57496
_cell_angle_gamma  73.54387
_cell_volume       98.06503
_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 0.81276 0.53666 0.83783 1.00000
  Ti2 Ti 0.36129 0.95173 0.32570 1.00000
  Ti3 Ti 0.18724 0.46334 0.16217 1.00000
  Ti4 Ti 0.63871 0.04827 0.67430 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
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