Navigation

HEAS Data Platform · Materials Science Database

Ta4Ti4Mo3

Alexandria ALEX

Alex-ID: agm005703003 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Ti4Mo3
Alex-ID
agm005703003
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.61
ų
Cell a
2.8701
Å
Cell b
4.5311
Å
Cell c
17.6771
Å
α angle
97.35
°
β angle
55.70
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ti4Mo3
Ta
4.00 · 36.4%
Ti
4.00 · 36.4%
Mo
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-112.2321
eV
Raw total energy
-112.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.0750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ta(TiMo)2 Ta5Mo3 Ti

Computed at

2023-07-02 02:07:22.454241

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: agm005703003).

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 agm005703003
data_agm005703003
_cell_length_a     2.87010
_cell_length_b     4.53108
_cell_length_c     17.67715
_cell_angle_alpha  97.34684
_cell_angle_beta   55.69725
_cell_angle_gamma  89.98272
_cell_volume       187.60623
_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 0.38320 0.54581 0.09186 1.00000
  Ta2 Ta 0.61670 0.45422 0.90817 1.00000
  Ta3 Ta 0.54026 0.81882 0.63745 1.00000
  Ta4 Ta 0.45976 0.18120 0.36253 1.00000
  Ti1 Ti 0.66039 0.09091 0.18254 1.00000
  Ti2 Ti 0.29017 0.27502 0.55001 1.00000
  Ti3 Ti 0.70986 0.72500 0.44996 1.00000
  Ti4 Ti 0.33957 0.90912 0.81747 1.00000
  Mo1 Mo 0.05489 0.63542 0.27114 1.00000
  Mo2 Mo 0.94512 0.36460 0.72885 1.00000
  Mo3 Mo 0.99993 0.00002 0.00002 1.00000
Get direct link