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TiMnGa

Alexandria ALEX

Alex-ID: agm005641958 · Space group: C2/m (#12)

Basic Information

Formula
TiMnGa
Alex-ID
agm005641958
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.99
ų
Cell a
4.3403
Å
Cell b
4.4150
Å
Cell c
6.1518
Å
α angle
100.94
°
β angle
69.34
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnGa
Ti
2.00 · 33.3%
Mn
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-41.5579
eV
Raw total energy
-41.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
3.4774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_520_spg12

Decomposition

TiGa2 TiMn2

Computed at

2023-06-18 13:11:50.750578

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: agm005641958).

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 agm005641958
data_agm005641958
_cell_length_a     4.34031
_cell_length_b     4.41495
_cell_length_c     6.15181
_cell_angle_alpha  100.93951
_cell_angle_beta   69.34335
_cell_angle_gamma  60.55752
_cell_volume       85.99020
_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 0.70877 0.93096 0.65151 1.00000
  Ti2 Ti 0.29123 0.06904 0.34849 1.00000
  Mn1 Mn 0.32347 0.64680 0.70626 1.00000
  Mn2 Mn 0.67653 0.35320 0.29374 1.00000
  Ga1 Ga 0.13305 0.59409 0.13980 1.00000
  Ga2 Ga 0.86695 0.40591 0.86020 1.00000
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