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TiMn2C

Alexandria ALEX

Alex-ID: agm002808697 · Space group: I-42d (#122)

Basic Information

Formula
TiMn2C
Alex-ID
agm002808697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
91.95
ų
Cell a
6.4885
Å
Cell b
6.4885
Å
Cell c
5.0813
Å
α angle
50.32
°
β angle
50.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn2C
C
2.00 · 25.0%
Mn
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3592
eV/atom
Formation energy
-0.0451
eV/atom
Corrected total energy
-71.2764
eV
Raw total energy
-71.2764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5730
Total magnetisation
3.7939
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn TiC

Computed at

2017-01-03 07:01:41

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: agm002808697).

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 agm002808697
data_agm002808697
_cell_length_a     6.48850
_cell_length_b     6.48850
_cell_length_c     5.08134
_cell_angle_alpha  50.32264
_cell_angle_beta   50.32264
_cell_angle_gamma  90.00000
_cell_volume       91.94613
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.50878 0.12500 0.25000 1.00000
  Mn2 Mn 0.24122 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.49122 0.75000 1.00000
  Mn4 Mn 0.87500 0.75878 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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