Navigation

HEAS Data Platform · Materials Science Database

Ti4Nb3Mo2

Alexandria ALEX

Alex-ID: agm029064818 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti4Nb3Mo2
Alex-ID
agm029064818
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
152.74
ų
Cell a
4.6784
Å
Cell b
4.6784
Å
Cell c
8.0580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb3Mo2
Ti
4.00 · 44.4%
Nb
3.00 · 33.3%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-83.5880
eV
Raw total energy
-83.5880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3516
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

Nb8Mo Ti3Mo2 Ti

Computed at

2024-10-22 03:11:34.936649

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: agm029064818).

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 agm029064818
data_agm029064818
_cell_length_a     4.67843
_cell_length_b     4.67843
_cell_length_c     8.05801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.74229
_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 0.33333 0.66667 0.89005 1.00000
  Ti2 Ti 0.00000 0.00000 0.32304 1.00000
  Ti3 Ti 0.00000 0.00000 0.67696 1.00000
  Ti4 Ti 0.66667 0.33333 0.10995 1.00000
  Nb1 Nb 0.66667 0.33333 0.46041 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.33333 0.66667 0.53959 1.00000
  Mo1 Mo 0.66667 0.33333 0.78244 1.00000
  Mo2 Mo 0.33333 0.66667 0.21756 1.00000
Get direct link