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Mg6TiC

Alexandria ALEX

Alex-ID: agm005239361 · Space group: Amm2 (#38)

Basic Information

Formula
Mg6TiC
Alex-ID
agm005239361
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
155.93
ų
Cell a
6.9457
Å
Cell b
6.9457
Å
Cell c
4.3286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6TiC
Mg
6.00 · 75.0%
Ti
1.00 · 12.5%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.7589
eV/atom
Formation energy
0.5567
eV/atom
Corrected total energy
-22.2326
eV
Raw total energy
-22.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
5.1069
Total magnetisation
1.7289
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Mg TiC

Computed at

2023-05-07 01:56:13.668480

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: agm005239361).

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 agm005239361
data_agm005239361
_cell_length_a     6.94573
_cell_length_b     6.94573
_cell_length_c     4.32858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.69282
_cell_volume       155.93362
_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
  Mg1 Mg 0.80163 0.69480 0.50000 1.00000
  Mg2 Mg 0.30520 0.19837 0.50000 1.00000
  Mg3 Mg 0.64401 0.83159 0.00000 1.00000
  Mg4 Mg 0.16841 0.35599 0.00000 1.00000
  Mg5 Mg 0.66744 0.33256 0.00000 1.00000
  Mg6 Mg 0.19526 0.80474 0.00000 1.00000
  Ti1 Ti 0.81126 0.18874 0.50000 1.00000
  C1 C 0.40680 0.59320 0.50000 1.00000
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