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TiMnAl4

Alexandria ALEX

Alex-ID: agm005833335 · Space group: Immm (#71)

Basic Information

Formula
TiMnAl4
Alex-ID
agm005833335
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.40
ų
Cell a
4.9992
Å
Cell b
6.4394
Å
Cell c
7.1872
Å
α angle
116.61
°
β angle
110.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnAl4
Ti
2.00 · 16.7%
Mn
2.00 · 16.7%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-65.2895
eV
Raw total energy
-65.2895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.2794
Total magnetisation
4.5365
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

TiMn2Al5 TiAl3

Computed at

2023-07-26 22:07:46.267180

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: agm005833335).

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 agm005833335
data_agm005833335
_cell_length_a     4.99923
_cell_length_b     6.43936
_cell_length_c     7.18719
_cell_angle_alpha  116.61380
_cell_angle_beta   110.45113
_cell_angle_gamma  89.99999
_cell_volume       190.40319
_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 0.21494 0.21604 0.43207 1.00000
  Ti2 Ti 0.78506 0.78396 0.56793 1.00000
  Mn1 Mn 0.72392 0.49989 0.99979 1.00000
  Mn2 Mn 0.27608 0.50011 0.00021 1.00000
  Al1 Al 0.82202 0.32282 0.64564 1.00000
  Al2 Al 0.61845 0.32705 0.23581 1.00000
  Al3 Al 1.00000 0.18945 0.00000 1.00000
  Al4 Al 0.38155 0.09124 0.76419 1.00000
  Al5 Al 0.17798 0.67718 0.35436 1.00000
  Al6 Al 0.38155 0.67295 0.76419 1.00000
  Al7 Al 0.00000 0.81055 1.00000 1.00000
  Al8 Al 0.61845 0.90876 0.23581 1.00000
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