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Ti7(NbMo)2

Alexandria ALEX

Alex-ID: agm005569413 · Space group: C2/m (#12)

Basic Information

Formula
Ti7(NbMo)2
Alex-ID
agm005569413
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.03
ų
Cell a
5.2069
Å
Cell b
5.2069
Å
Cell c
7.8640
Å
α angle
89.00
°
β angle
89.00
°
γ angle
115.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7(NbMo)2
Ti
7.00 · 63.6%
Nb
2.00 · 18.2%
Mo
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-96.3608
eV
Raw total energy
-96.3608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.1005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_247_spg12

Decomposition

Nb8Mo Ti3Mo2 Ti

Computed at

2023-06-05 04:00:58.761720

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: agm005569413).

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 agm005569413
data_agm005569413
_cell_length_a     5.20691
_cell_length_b     5.20691
_cell_length_c     7.86402
_cell_angle_alpha  89.00254
_cell_angle_beta   89.00255
_cell_angle_gamma  115.06282
_cell_volume       193.03238
_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 0.15810 0.57273 0.15160 1.00000
  Ti2 Ti 0.42727 0.84190 0.84840 1.00000
  Ti3 Ti 0.84190 0.42727 0.84840 1.00000
  Ti4 Ti 0.57273 0.15810 0.15160 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.32760 0.32760 0.68293 1.00000
  Ti7 Ti 0.67240 0.67240 0.31707 1.00000
  Nb1 Nb 0.75430 0.24570 0.50000 1.00000
  Nb2 Nb 0.24570 0.75430 0.50000 1.00000
  Mo1 Mo 0.83372 0.83372 0.66538 1.00000
  Mo2 Mo 0.16628 0.16628 0.33462 1.00000
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