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Ti2MnTc3

Alexandria ALEX

Alex-ID: agm034338294 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti2MnTc3
Alex-ID
agm034338294
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.13
ų
Cell a
6.8443
Å
Cell b
6.8443
Å
Cell c
3.0571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnTc3
Ti
2.00 · 33.3%
Mn
1.00 · 16.7%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-57.9345
eV
Raw total energy
-57.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.3817
Total magnetisation
1.2348
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Ti3Tc5 Mn2Tc TiTc

Computed at

2025-04-13 17:51:01

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: agm034338294).

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 agm034338294
data_agm034338294
_cell_length_a     6.84432
_cell_length_b     6.84432
_cell_length_c     3.05712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02734
_cell_volume       86.13129
_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 0.66497 0.33503 0.50000 1.00000
  Ti2 Ti 0.33503 0.66497 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.16164 0.83836 0.00000 1.00000
  Tc3 Tc 0.83836 0.16164 0.00000 1.00000
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