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Ti12Sn5C2

Alexandria ALEX

Alex-ID: agm003368356 · Space group: Immm (#71)

Basic Information

Formula
Ti12Sn5C2
Alex-ID
agm003368356
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.83
ų
Cell a
6.5462
Å
Cell b
8.3594
Å
Cell c
7.8780
Å
α angle
118.09
°
β angle
90.00
°
γ angle
113.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12Sn5C2
Ti
12.00 · 63.2%
Sn
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-0.2298
eV/atom
Corrected total energy
-137.5679
eV
Raw total energy
-137.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
14.8050
Total magnetisation
3.6012
μB

Additional Information

Prototype ID

A2B5C12_84_spg12

Decomposition

Ti3SnC Ti2Sn

Computed at

2022-02-06 16:57:21.053310

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: agm003368356).

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 agm003368356
data_agm003368356
_cell_length_a     6.54624
_cell_length_b     8.35943
_cell_length_c     7.87797
_cell_angle_alpha  118.08651
_cell_angle_beta   90.00000
_cell_angle_gamma  113.05089
_cell_volume       340.82750
_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 0.99989 0.99978 0.16909 1.00000
  Ti2 Ti 0.09635 0.69284 0.84611 1.00000
  Ti3 Ti 0.59648 0.69284 0.84611 1.00000
  Ti4 Ti 0.18158 0.74602 0.37332 1.00000
  Ti5 Ti 0.56445 0.74602 0.37332 1.00000
  Ti6 Ti 0.50042 0.00084 0.81171 1.00000
  Ti7 Ti 0.49958 0.99916 0.18829 1.00000
  Ti8 Ti 0.81842 0.25398 0.62668 1.00000
  Ti9 Ti 0.43555 0.25398 0.62668 1.00000
  Ti10 Ti 0.90365 0.30716 0.15389 1.00000
  Ti11 Ti 0.40352 0.30716 0.15389 1.00000
  Ti12 Ti 0.00011 0.00022 0.83091 1.00000
  Sn1 Sn 0.23410 0.46820 0.49931 1.00000
  Sn2 Sn 0.23464 0.46929 0.96979 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.76536 0.53071 0.03021 1.00000
  Sn5 Sn 0.76590 0.53180 0.50069 1.00000
  C1 C 0.74064 0.00000 1.00000 1.00000
  C2 C 0.25936 1.00000 0.00000 1.00000
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