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TaTi4Mo

Alexandria ALEX

Alex-ID: agm005773607 · Space group: C2/m (#12)

Basic Information

Formula
TaTi4Mo
Alex-ID
agm005773607
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.52
ų
Cell a
4.5516
Å
Cell b
5.3432
Å
Cell c
5.3969
Å
α angle
63.07
°
β angle
65.06
°
γ angle
64.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi4Mo
Ta
1.00 · 16.7%
Ti
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.0380
eV/atom
Corrected total energy
-54.4916
eV
Raw total energy
-54.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3673
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_684_spg1

Decomposition

Ta(TiMo)2 Ta5Mo3 Ti

Computed at

2023-08-05 04:26:35.070152

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: agm005773607).

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 agm005773607
data_agm005773607
_cell_length_a     4.55163
_cell_length_b     5.34317
_cell_length_c     5.39689
_cell_angle_alpha  63.06627
_cell_angle_beta   65.05869
_cell_angle_gamma  64.79053
_cell_volume       101.52420
_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 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.65464 0.00232 0.68841 1.00000
  Ti2 Ti 0.34536 0.99768 0.31159 1.00000
  Ti3 Ti 0.69078 0.45547 0.16298 1.00000
  Ti4 Ti 0.30922 0.54453 0.83702 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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