Navigation

HEAS Data Platform · Materials Science Database

ThTi3(Co2Sn)4

Alexandria ALEX

Alex-ID: agm044982350 · Space group: R-3m (#166)

Basic Information

Formula
ThTi3(Co2Sn)4
Alex-ID
agm044982350
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.77
ų
Cell a
15.4439
Å
Cell b
15.4439
Å
Cell c
15.4439
Å
α angle
15.99
°
β angle
15.99
°
γ angle
15.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTi3(Co2Sn)4
Th
1.00 · 6.3%
Ti
3.00 · 18.8%
Co
8.00 · 50.0%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.3438
eV/atom
Corrected total energy
-109.6089
eV
Raw total energy
-109.6089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
9.9861
Total magnetisation
4.2536
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

TiCo2Sn ThCoSn Co

Computed at

2024-12-30 06:09:27

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: agm044982350).

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 agm044982350
data_agm044982350
_cell_length_a     15.44392
_cell_length_b     15.44392
_cell_length_c     15.44392
_cell_angle_alpha  15.99399
_cell_angle_beta   15.99399
_cell_angle_gamma  15.99399
_cell_volume       243.76573
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.74410 0.74410 0.74410 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.25590 0.25590 0.25590 1.00000
  Co1 Co 0.94245 0.94245 0.94245 1.00000
  Co2 Co 0.68547 0.68547 0.68547 1.00000
  Co3 Co 0.20398 0.20398 0.20398 1.00000
  Co4 Co 0.42867 0.42867 0.42867 1.00000
  Co5 Co 0.57133 0.57133 0.57133 1.00000
  Co6 Co 0.31453 0.31453 0.31453 1.00000
  Co7 Co 0.79602 0.79602 0.79602 1.00000
  Co8 Co 0.05755 0.05755 0.05755 1.00000
  Sn1 Sn 0.62812 0.62812 0.62812 1.00000
  Sn2 Sn 0.37188 0.37188 0.37188 1.00000
  Sn3 Sn 0.88371 0.88371 0.88371 1.00000
  Sn4 Sn 0.11629 0.11629 0.11629 1.00000
Get direct link