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Ti5Nb4Mo

Alexandria ALEX

Alex-ID: agm006125643 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Nb4Mo
Alex-ID
agm006125643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.65
ų
Cell a
4.6162
Å
Cell b
7.3042
Å
Cell c
6.5417
Å
α angle
114.71
°
β angle
110.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Nb4Mo
Ti
5.00 · 50.0%
Nb
4.00 · 40.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3244
eV/atom
Formation energy
0.2856
eV/atom
Corrected total energy
-87.7289
eV
Raw total energy
-87.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.4673
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_449_spg12

Decomposition

Nb8Mo Ti3Mo2 Ti

Computed at

2023-10-18 08:01:26

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: agm006125643).

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 agm006125643
data_agm006125643
_cell_length_a     4.61624
_cell_length_b     7.30416
_cell_length_c     6.54170
_cell_angle_alpha  114.70722
_cell_angle_beta   110.66065
_cell_angle_gamma  89.99992
_cell_volume       184.64880
_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 0.77388 0.37755 0.54777 1.00000
  Ti2 Ti 0.86844 0.83645 0.73688 1.00000
  Ti3 Ti 0.13155 0.16355 0.26311 1.00000
  Ti4 Ti 0.49999 0.50000 0.99999 1.00000
  Ti5 Ti 0.22611 0.62245 0.45222 1.00000
  Nb1 Nb 0.31582 0.07910 0.63164 1.00000
  Nb2 Nb 0.96412 0.27713 0.92824 1.00000
  Nb3 Nb 0.68417 0.92090 0.36835 1.00000
  Nb4 Nb 0.03587 0.72287 0.07175 1.00000
  Mo1 Mo 0.49999 0.00000 0.99999 1.00000
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