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Zr2Ti2Sn2C

Alexandria ALEX

Alex-ID: agm024809347 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2Ti2Sn2C
Alex-ID
agm024809347
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.30
ų
Cell a
8.0389
Å
Cell b
8.0389
Å
Cell c
8.0389
Å
α angle
149.65
°
β angle
149.65
°
γ angle
43.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ti2Sn2C
Zr
2.00 · 28.6%
Ti
2.00 · 28.6%
Sn
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6517
eV/atom
Corrected total energy
-54.6774
eV
Raw total energy
-54.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ti3SnC Ti2SnC Zr10Sn6C

Computed at

2025-06-08 22:46:27

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: agm024809347).

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 agm024809347
data_agm024809347
_cell_length_a     8.03888
_cell_length_b     8.03888
_cell_length_c     8.03888
_cell_angle_alpha  149.64605
_cell_angle_beta   149.64605
_cell_angle_gamma  43.46121
_cell_volume       132.30466
_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
  Zr1 Zr 0.15686 0.15686 0.00000 1.00000
  Zr2 Zr 0.84314 0.84314 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.36027 0.36027 0.00000 1.00000
  Sn2 Sn 0.63973 0.63973 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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