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Ti2Nb7Mo2

Alexandria ALEX

Alex-ID: agm005569412 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb7Mo2
Alex-ID
agm005569412
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.43
ų
Cell a
5.3198
Å
Cell b
5.3198
Å
Cell c
7.9854
Å
α angle
88.06
°
β angle
88.06
°
γ angle
116.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb7Mo2
Ti
2.00 · 18.2%
Nb
7.00 · 63.6%
Mo
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
0.1562
eV/atom
Corrected total energy
-106.2216
eV
Raw total energy
-106.2216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_247_spg12

Decomposition

Nb8Mo Ti3Mo2 Ti

Computed at

2023-06-05 03:55:19.766740

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: agm005569412).

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 agm005569412
data_agm005569412
_cell_length_a     5.31980
_cell_length_b     5.31980
_cell_length_c     7.98540
_cell_angle_alpha  88.06407
_cell_angle_beta   88.06407
_cell_angle_gamma  116.72176
_cell_volume       201.43442
_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 0.76305 0.23695 0.50000 1.00000
  Ti2 Ti 0.23695 0.76305 0.50000 1.00000
  Nb1 Nb 0.13599 0.59325 0.16520 1.00000
  Nb2 Nb 0.40675 0.86401 0.83480 1.00000
  Nb3 Nb 0.86401 0.40675 0.83480 1.00000
  Nb4 Nb 0.59325 0.13599 0.16520 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Nb6 Nb 0.31912 0.31912 0.66676 1.00000
  Nb7 Nb 0.68088 0.68088 0.33324 1.00000
  Mo1 Mo 0.82741 0.82741 0.66604 1.00000
  Mo2 Mo 0.17259 0.17259 0.33396 1.00000
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