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Ti4SnC

Alexandria ALEX

Alex-ID: agm003733477 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ti4SnC
Alex-ID
agm003733477
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
198.07
ų
Cell a
5.3209
Å
Cell b
5.3343
Å
Cell c
7.1415
Å
α angle
90.00
°
β angle
77.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4SnC
Ti
8.00 · 66.7%
Sn
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2892
eV/atom
Formation energy
-0.2360
eV/atom
Corrected total energy
-92.4447
eV
Raw total energy
-92.4447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
9.4578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1375_spg14

Decomposition

Ti3SnC Ti

Computed at

2022-04-18 08:11:13.029281

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: agm003733477).

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 agm003733477
data_agm003733477
_cell_length_a     5.32091
_cell_length_b     5.33431
_cell_length_c     7.14155
_cell_angle_alpha  90.00000
_cell_angle_beta   77.73211
_cell_angle_gamma  90.00000
_cell_volume       198.07269
_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 0.95085 0.57114 0.22321 1.00000
  Ti2 Ti 0.54915 0.07114 0.77679 1.00000
  Ti3 Ti 0.37459 0.36284 0.41280 1.00000
  Ti4 Ti 0.12541 0.86284 0.58720 1.00000
  Ti5 Ti 0.04915 0.42886 0.77679 1.00000
  Ti6 Ti 0.45085 0.92886 0.22321 1.00000
  Ti7 Ti 0.62541 0.63716 0.58720 1.00000
  Ti8 Ti 0.87459 0.13716 0.41280 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
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