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TiMn6

Alexandria ALEX

Alex-ID: agm005404707 · Space group: Im-3m (#229)

Basic Information

Formula
TiMn6
Alex-ID
agm005404707
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
107.16
ų
Cell a
5.1827
Å
Cell b
5.1827
Å
Cell c
5.1827
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn6
Ti
1.00 · 14.3%
Mn
6.00 · 85.7%

Energy & Stability

Energy above hull
1.1870
eV/atom
Formation energy
1.0731
eV/atom
Corrected total energy
-55.4008
eV
Raw total energy
-55.4008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
9.0292
Total magnetisation
1.0606
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

TiMn2 Mn

Computed at

2022-12-15 20:04:53.756650

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: agm005404707).

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 agm005404707
data_agm005404707
_cell_length_a     5.18267
_cell_length_b     5.18267
_cell_length_c     5.18267
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       107.16135
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.50000 0.75000 0.25000 1.00000
  Mn3 Mn 0.25000 0.50000 0.75000 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.50000 0.25000 0.75000 1.00000
  Mn6 Mn 0.75000 0.50000 0.25000 1.00000
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