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Ti4Nb3Mo2

Alexandria ALEX

Alex-ID: agm005651064 · Space group: P-1 (#2)

Basic Information

Formula
Ti4Nb3Mo2
Alex-ID
agm005651064
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.48
ų
Cell a
5.5657
Å
Cell b
9.7333
Å
Cell c
10.2246
Å
α angle
58.21
°
β angle
43.53
°
γ angle
55.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb3Mo2
Ti
8.00 · 44.4%
Nb
6.00 · 33.3%
Mo
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-167.8696
eV
Raw total energy
-167.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
24.2057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1357_spg2

Decomposition

Nb8Mo Ti3Mo2 Ti

Computed at

2023-06-29 06:20:34.769656

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: agm005651064).

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 agm005651064
data_agm005651064
_cell_length_a     5.56566
_cell_length_b     9.73327
_cell_length_c     10.22463
_cell_angle_alpha  58.21284
_cell_angle_beta   43.53429
_cell_angle_gamma  55.02188
_cell_volume       306.47614
_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 0.35853 0.95653 0.82322 1.00000
  Ti2 Ti 0.18005 0.29528 0.83252 1.00000
  Ti3 Ti 0.64147 0.04347 0.17678 1.00000
  Ti4 Ti 0.81995 0.70472 0.16748 1.00000
  Ti5 Ti 0.08754 0.83008 0.50236 1.00000
  Ti6 Ti 0.45280 0.38562 0.18006 1.00000
  Ti7 Ti 0.91246 0.16992 0.49764 1.00000
  Ti8 Ti 0.54720 0.61438 0.81994 1.00000
  Nb1 Nb 0.87586 0.93127 0.82919 1.00000
  Nb2 Nb 0.70857 0.26902 0.83242 1.00000
  Nb3 Nb 0.12414 0.06873 0.17081 1.00000
  Nb4 Nb 0.29143 0.73098 0.16758 1.00000
  Nb5 Nb 0.27653 0.49393 0.48586 1.00000
  Nb6 Nb 0.72347 0.50607 0.51414 1.00000
  Mo1 Mo 0.58204 0.83996 0.49911 1.00000
  Mo2 Mo 0.98469 0.38868 0.15759 1.00000
  Mo3 Mo 0.41796 0.16004 0.50089 1.00000
  Mo4 Mo 0.01531 0.61132 0.84241 1.00000
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