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CaTi2(CoSn)2

Alexandria ALEX

Alex-ID: agm024551422 · Space group: R-3m (#166)

Basic Information

Formula
CaTi2(CoSn)2
Alex-ID
agm024551422
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.70
ų
Cell a
9.0398
Å
Cell b
9.0398
Å
Cell c
9.0398
Å
α angle
27.15
°
β angle
27.15
°
γ angle
27.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi2(CoSn)2
Ca
1.00 · 14.3%
Ti
2.00 · 28.6%
Co
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-42.9293
eV
Raw total energy
-42.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8882
Total magnetisation
1.5519
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ti6Sn5 Ti2Co3Sn2 CaSn TiCo

Computed at

2025-04-17 15:31:49

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: agm024551422).

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 agm024551422
data_agm024551422
_cell_length_a     9.03979
_cell_length_b     9.03979
_cell_length_c     9.03979
_cell_angle_alpha  27.14996
_cell_angle_beta   27.14996
_cell_angle_gamma  27.14996
_cell_volume       135.70314
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.85792 0.85792 0.85792 1.00000
  Ti2 Ti 0.14208 0.14208 0.14208 1.00000
  Co1 Co 0.45275 0.45275 0.45275 1.00000
  Co2 Co 0.54725 0.54725 0.54725 1.00000
  Sn1 Sn 0.25387 0.25387 0.25387 1.00000
  Sn2 Sn 0.74613 0.74613 0.74613 1.00000
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