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Ta2TiMo4

Alexandria ALEX

Alex-ID: agm005962267 · Space group: Cmmm (#65)

Basic Information

Formula
Ta2TiMo4
Alex-ID
agm005962267
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
119.23
ų
Cell a
3.1345
Å
Cell b
3.1207
Å
Cell c
12.2893
Å
α angle
90.00
°
β angle
97.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TiMo4
Ta
2.00 · 28.6%
Ti
1.00 · 14.3%
Mo
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3173
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-74.0277
eV
Raw total energy
-74.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.0909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

TiMo2 TaMo

Computed at

2023-10-16 10:15:40

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: agm005962267).

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 agm005962267
data_agm005962267
_cell_length_a     3.13451
_cell_length_b     3.12075
_cell_length_c     12.28930
_cell_angle_alpha  90.00000
_cell_angle_beta   97.32688
_cell_angle_gamma  90.00000
_cell_volume       119.23230
_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 0.79837 0.50000 0.59674 1.00000
  Ta2 Ta 0.20163 0.50000 0.40326 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.93230 0.50000 0.86461 1.00000
  Mo2 Mo 0.62990 0.00000 0.25981 1.00000
  Mo3 Mo 0.06770 0.50000 0.13539 1.00000
  Mo4 Mo 0.37010 0.00000 0.74019 1.00000
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