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TiMnAl

Alexandria ALEX

Alex-ID: agm002197843 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TiMnAl
Alex-ID
agm002197843
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
88.56
ų
Cell a
4.3672
Å
Cell b
4.3672
Å
Cell c
5.3615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnAl
Mn
2.00 · 33.3%
Al
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-43.3412
eV
Raw total energy
-43.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1656
Total magnetisation
3.7313
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

TiMn2Al Ti2MnAl TiAl2

Computed at

2018-06-26 20:24:17

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: agm002197843).

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 agm002197843
data_agm002197843
_cell_length_a     4.36717
_cell_length_b     4.36717
_cell_length_c     5.36153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       88.55628
_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
  Mn1 Mn 0.33333 0.66667 0.75000 1.00000
  Mn2 Mn 0.66667 0.33333 0.25000 1.00000
  Al1 Al 0.66667 0.33333 0.75000 1.00000
  Al2 Al 0.33333 0.66667 0.25000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
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