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Ta2Ti3Mo2

Alexandria ALEX

Alex-ID: agm009732906 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Ti3Mo2
Alex-ID
agm009732906
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.27
ų
Cell a
5.3573
Å
Cell b
5.3573
Å
Cell c
5.4150
Å
α angle
85.24
°
β angle
85.24
°
γ angle
49.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti3Mo2
Ta
2.00 · 28.6%
Ti
3.00 · 42.9%
Mo
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0723
eV/atom
Corrected total energy
-69.5582
eV
Raw total energy
-69.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
9.2502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Ta(TiMo)2 Ta5Mo3 Ti

Computed at

2024-04-06 15:03:30

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: agm009732906).

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 agm009732906
data_agm009732906
_cell_length_a     5.35734
_cell_length_b     5.35734
_cell_length_c     5.41504
_cell_angle_alpha  85.24299
_cell_angle_beta   85.24299
_cell_angle_gamma  49.83634
_cell_volume       118.27342
_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
  Ta1 Ta 0.41596 0.41596 0.29200 1.00000
  Ta2 Ta 0.58404 0.58404 0.70800 1.00000
  Ti1 Ti 0.71164 0.71164 0.16545 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.28836 0.28836 0.83455 1.00000
  Mo1 Mo 0.86349 0.86349 0.56955 1.00000
  Mo2 Mo 0.13651 0.13651 0.43045 1.00000
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