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Ta3TiMo2

Alexandria ALEX

Alex-ID: agm018466945 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta3TiMo2
Alex-ID
agm018466945
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.88
ų
Cell a
7.3136
Å
Cell b
7.3136
Å
Cell c
6.4912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3TiMo2
Ta
6.00 · 50.0%
Ti
2.00 · 16.7%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-131.4667
eV
Raw total energy
-131.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
16.0735
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

Ta(TiMo)2 Ta5Mo3 Ti

Computed at

2025-04-14 14:06:49

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: agm018466945).

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 agm018466945
data_agm018466945
_cell_length_a     7.31361
_cell_length_b     7.31361
_cell_length_c     6.49120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.83709
_cell_volume       204.88124
_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 0.83611 0.16389 0.74217 1.00000
  Ta2 Ta 0.50000 0.50000 0.25065 1.00000
  Ta3 Ta 0.16389 0.83611 0.25783 1.00000
  Ta4 Ta 0.83611 0.16389 0.25783 1.00000
  Ta5 Ta 0.16389 0.83611 0.74217 1.00000
  Ta6 Ta 0.50000 0.50000 0.74935 1.00000
  Ti1 Ti 0.32671 0.67329 0.00000 1.00000
  Ti2 Ti 0.67329 0.32671 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.33363 0.66637 0.50000 1.00000
  Mo4 Mo 0.66637 0.33363 0.50000 1.00000
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