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Ta3SnC2

Alexandria ALEX

Alex-ID: agm002202017 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ta3SnC2
Alex-ID
agm002202017
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
171.19
ų
Cell a
3.1776
Å
Cell b
3.1776
Å
Cell c
19.5773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3SnC2
C
4.00 · 33.3%
Sn
2.00 · 16.7%
Ta
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.4189
eV/atom
Corrected total energy
-121.0441
eV
Raw total energy
-121.0441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

Ta6C5 Ta2C Sn

Computed at

2023-03-24 18:22:47.586401

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: agm002202017).

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 agm002202017
data_agm002202017
_cell_length_a     3.17756
_cell_length_b     3.17756
_cell_length_c     19.57733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       171.18767
_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 0.66667 0.33333 0.06698 1.00000
  C2 C 0.33333 0.66667 0.93302 1.00000
  C3 C 0.33333 0.66667 0.56698 1.00000
  C4 C 0.66667 0.33333 0.43302 1.00000
  Sn1 Sn 0.00000 0.00000 0.75000 1.00000
  Sn2 Sn 0.00000 0.00000 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.66667 0.33333 0.87212 1.00000
  Ta3 Ta 0.66667 0.33333 0.62788 1.00000
  Ta4 Ta 0.00000 0.00000 0.50000 1.00000
  Ta5 Ta 0.33333 0.66667 0.37212 1.00000
  Ta6 Ta 0.33333 0.66667 0.12788 1.00000
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