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Ta5Ti5Mo2

Alexandria ALEX

Alex-ID: agm005660064 · Space group: C2/m (#12)

Basic Information

Formula
Ta5Ti5Mo2
Alex-ID
agm005660064
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.05
ų
Cell a
4.5936
Å
Cell b
7.3144
Å
Cell c
7.9809
Å
α angle
123.53
°
β angle
90.00
°
γ angle
108.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Ti5Mo2
Ta
5.00 · 41.7%
Ti
5.00 · 41.7%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-120.7186
eV
Raw total energy
-120.7186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9465
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Ta5Mo2 Ti

Computed at

2023-06-19 07:56:36.848184

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: agm005660064).

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 agm005660064
data_agm005660064
_cell_length_a     4.59355
_cell_length_b     7.31440
_cell_length_c     7.98088
_cell_angle_alpha  123.53327
_cell_angle_beta   90.00000
_cell_angle_gamma  108.30089
_cell_volume       207.05483
_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 0.84397 0.68795 0.49864 1.00000
  Ta2 Ta 0.41029 0.82059 0.75001 1.00000
  Ta3 Ta 0.58971 0.17941 0.24999 1.00000
  Ta4 Ta 0.15603 0.31205 0.50136 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.32943 0.65886 0.00663 1.00000
  Ti3 Ti 0.24620 0.49241 0.25924 1.00000
  Ti4 Ti 0.75380 0.50759 0.74076 1.00000
  Ti5 Ti 0.67057 0.34114 0.99337 1.00000
  Mo1 Mo 0.08736 0.17471 0.75688 1.00000
  Mo2 Mo 0.91264 0.82529 0.24312 1.00000
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