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Ti2AlMo6

Alexandria ALEX

Alex-ID: agm005661352 · Space group: C2/m (#12)

Basic Information

Formula
Ti2AlMo6
Alex-ID
agm005661352
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.07
ų
Cell a
4.4471
Å
Cell b
5.2170
Å
Cell c
7.0879
Å
α angle
66.82
°
β angle
108.31
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlMo6
Ti
2.00 · 22.2%
Al
1.00 · 11.1%
Mo
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.1403
eV/atom
Corrected total energy
-85.7848
eV
Raw total energy
-85.7848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

TiMo4 Ti2AlMo AlMo3

Computed at

2023-07-06 10:51:54.426469

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: agm005661352).

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 agm005661352
data_agm005661352
_cell_length_a     4.44708
_cell_length_b     5.21704
_cell_length_c     7.08790
_cell_angle_alpha  66.81627
_cell_angle_beta   108.31022
_cell_angle_gamma  90.02546
_cell_volume       142.07254
_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
  Ti1 Ti 0.88477 0.66102 0.76941 1.00000
  Ti2 Ti 0.11522 0.33900 0.23058 1.00000
  Al1 Al 0.00000 0.99999 0.00000 1.00000
  Mo1 Mo 0.66443 0.99554 0.32910 1.00000
  Mo2 Mo 0.33557 0.00447 0.67090 1.00000
  Mo3 Mo 0.22478 0.67563 0.44926 1.00000
  Mo4 Mo 0.44815 0.33962 0.89643 1.00000
  Mo5 Mo 0.55185 0.66038 0.10357 1.00000
  Mo6 Mo 0.77523 0.32437 0.55075 1.00000
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