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Ta2Ti3Mo4

Alexandria ALEX

Alex-ID: agm005656895 · Space group: C2/c (#15)

Basic Information

Formula
Ta2Ti3Mo4
Alex-ID
agm005656895
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
302.91
ų
Cell a
4.9123
Å
Cell b
7.9682
Å
Cell c
7.9679
Å
α angle
76.79
°
β angle
92.45
°
γ angle
87.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti3Mo4
Ta
4.00 · 22.2%
Ti
6.00 · 33.3%
Mo
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
0.0758
eV/atom
Corrected total energy
-180.0640
eV
Raw total energy
-180.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
17.8410
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_283_spg15

Decomposition

Ti2Mo3 Ta(TiMo)2 TaMo

Computed at

2023-06-30 22:04:13.275751

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: agm005656895).

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 agm005656895
data_agm005656895
_cell_length_a     4.91233
_cell_length_b     7.96815
_cell_length_c     7.96787
_cell_angle_alpha  76.79425
_cell_angle_beta   92.45225
_cell_angle_gamma  87.52864
_cell_volume       302.90600
_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 0.48329 0.36330 0.18470 1.00000
  Ta2 Ta 0.98270 0.81509 0.63681 1.00000
  Ta3 Ta 0.51671 0.63670 0.81530 1.00000
  Ta4 Ta 0.01730 0.18491 0.36319 1.00000
  Ti1 Ti 0.98980 0.17065 0.02846 1.00000
  Ti2 Ti 0.48957 0.97152 0.82934 1.00000
  Ti3 Ti 0.01020 0.82935 0.97154 1.00000
  Ti4 Ti 0.51043 0.02848 0.17066 1.00000
  Ti5 Ti 0.75000 0.49920 0.49924 1.00000
  Ti6 Ti 0.25000 0.50080 0.50076 1.00000
  Mo1 Mo 0.50032 0.29705 0.83477 1.00000
  Mo2 Mo 0.00044 0.16512 0.70285 1.00000
  Mo3 Mo 0.49968 0.70295 0.16523 1.00000
  Mo4 Mo 0.99956 0.83488 0.29715 1.00000
  Mo5 Mo 0.97768 0.52591 0.15531 1.00000
  Mo6 Mo 0.47714 0.84468 0.47425 1.00000
  Mo7 Mo 0.02232 0.47409 0.84469 1.00000
  Mo8 Mo 0.52286 0.15532 0.52575 1.00000
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