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Ti4MnNb

Alexandria ALEX

Alex-ID: agm005750411 · Space group: C2/c (#15)

Basic Information

Formula
Ti4MnNb
Alex-ID
agm005750411
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.66
ų
Cell a
6.1574
Å
Cell b
4.6864
Å
Cell c
8.5628
Å
α angle
93.97
°
β angle
101.77
°
γ angle
124.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MnNb
Ti
8.00 · 66.7%
Mn
2.00 · 16.7%
Nb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-100.2840
eV
Raw total energy
-100.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.9925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1200_spg15

Decomposition

Ti3Mn Ti TiNb7

Computed at

2023-07-31 14:15:28.794095

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: agm005750411).

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 agm005750411
data_agm005750411
_cell_length_a     6.15738
_cell_length_b     4.68643
_cell_length_c     8.56283
_cell_angle_alpha  93.96946
_cell_angle_beta   101.76820
_cell_angle_gamma  124.65144
_cell_volume       193.65737
_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 0.96295 0.20205 0.91781 1.00000
  Ti2 Ti 0.45485 0.71576 0.91781 1.00000
  Ti3 Ti 0.27466 0.60753 0.58586 1.00000
  Ti4 Ti 0.72534 0.39247 0.41414 1.00000
  Ti5 Ti 0.18878 0.02165 0.41413 1.00000
  Ti6 Ti 0.54515 0.28424 0.08219 1.00000
  Ti7 Ti 0.81122 0.97835 0.58587 1.00000
  Ti8 Ti 0.03705 0.79795 0.08219 1.00000
  Mn1 Mn 0.12795 0.87795 0.75589 1.00000
  Mn2 Mn 0.87205 0.12205 0.24411 1.00000
  Nb1 Nb 0.37405 0.62405 0.24810 1.00000
  Nb2 Nb 0.62595 0.37595 0.75190 1.00000
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