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Ti3ZnMo2

Alexandria ALEX

Alex-ID: agm005705969 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3ZnMo2
Alex-ID
agm005705969
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.70
ų
Cell a
3.2460
Å
Cell b
4.4696
Å
Cell c
6.8990
Å
α angle
108.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3ZnMo2
Ti
3.00 · 50.0%
Zn
1.00 · 16.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-47.5887
eV
Raw total energy
-47.5887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.5584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Ti2Mo3 Ti3Mo2 Ti2ZnMo

Computed at

2023-08-25 07:03:36.980381

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: agm005705969).

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 agm005705969
data_agm005705969
_cell_length_a     3.24603
_cell_length_b     4.46958
_cell_length_c     6.89898
_cell_angle_alpha  108.90086
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99999
_cell_volume       94.69598
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.82536 0.65071 1.00000
  Ti3 Ti 0.50000 0.17464 0.34929 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.33775 0.67550 1.00000
  Mo2 Mo 1.00000 0.66225 0.32450 1.00000
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