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TiCu13As3Se16

Alexandria ALEX

Alex-ID: agm008940375 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
TiCu13As3Se16
Alex-ID
agm008940375
Elements
4
Sites
66
Space group
P-43n (#218)
Crystal system
cubic
Volume
1,430.14
ų
Cell a
11.2666
Å
Cell b
11.2666
Å
Cell c
11.2666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu13As3Se16
Ti
2.00 · 3.0%
Cu
26.00 · 39.4%
As
6.00 · 9.1%
Se
32.00 · 48.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2503
eV/atom
Corrected total energy
-278.4095
eV
Raw total energy
-278.4095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C13D16_0_spg218

Decomposition

TiCu13As3Se16

Computed at

2024-11-09 07:46:18.206128

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: agm008940375).

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 agm008940375
data_agm008940375
_cell_length_a     11.26661
_cell_length_b     11.26661
_cell_length_c     11.26661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1430.14351
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.74702 1.00000
  Cu2 Cu 0.00000 0.25298 0.00000 1.00000
  Cu3 Cu 0.74702 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.74702 0.00000 1.00000
  Cu5 Cu 0.25298 0.00000 0.00000 1.00000
  Cu6 Cu 0.00000 0.00000 0.25298 1.00000
  Cu7 Cu 0.50000 0.24702 0.50000 1.00000
  Cu8 Cu 0.50000 0.50000 0.75298 1.00000
  Cu9 Cu 0.24702 0.50000 0.50000 1.00000
  Cu10 Cu 0.50000 0.50000 0.24702 1.00000
  Cu11 Cu 0.75298 0.50000 0.50000 1.00000
  Cu12 Cu 0.50000 0.75298 0.50000 1.00000
  Cu13 Cu 0.74577 0.25423 0.74577 1.00000
  Cu14 Cu 0.25423 0.74577 0.74577 1.00000
  Cu15 Cu 0.74577 0.74577 0.25423 1.00000
  Cu16 Cu 0.25423 0.25423 0.25423 1.00000
  Cu17 Cu 0.24577 0.24577 0.75423 1.00000
  Cu18 Cu 0.75423 0.24577 0.24577 1.00000
  Cu19 Cu 0.24577 0.75423 0.24577 1.00000
  Cu20 Cu 0.75423 0.75423 0.75423 1.00000
  Cu21 Cu 0.50000 0.00000 0.75000 1.00000
  Cu22 Cu 0.00000 0.25000 0.50000 1.00000
  Cu23 Cu 0.75000 0.50000 0.00000 1.00000
  Cu24 Cu 0.00000 0.75000 0.50000 1.00000
  Cu25 Cu 0.25000 0.50000 0.00000 1.00000
  Cu26 Cu 0.50000 0.00000 0.25000 1.00000
  As1 As 0.00000 0.50000 0.75000 1.00000
  As2 As 0.50000 0.25000 0.00000 1.00000
  As3 As 0.75000 0.00000 0.50000 1.00000
  As4 As 0.50000 0.75000 0.00000 1.00000
  As5 As 0.25000 0.00000 0.50000 1.00000
  As6 As 0.00000 0.50000 0.25000 1.00000
  Se1 Se 0.87523 0.12477 0.87523 1.00000
  Se2 Se 0.12477 0.87523 0.87523 1.00000
  Se3 Se 0.87523 0.87523 0.12477 1.00000
  Se4 Se 0.12477 0.12477 0.12477 1.00000
  Se5 Se 0.37523 0.37523 0.62477 1.00000
  Se6 Se 0.62477 0.37523 0.37523 1.00000
  Se7 Se 0.37523 0.62477 0.37523 1.00000
  Se8 Se 0.62477 0.62477 0.62477 1.00000
  Se9 Se 0.87337 0.37143 0.62326 1.00000
  Se10 Se 0.62857 0.37674 0.87337 1.00000
  Se11 Se 0.62326 0.12663 0.62857 1.00000
  Se12 Se 0.12663 0.62857 0.62326 1.00000
  Se13 Se 0.37143 0.62326 0.87337 1.00000
  Se14 Se 0.37674 0.87337 0.62857 1.00000
  Se15 Se 0.87337 0.62857 0.37674 1.00000
  Se16 Se 0.62857 0.62326 0.12663 1.00000
  Se17 Se 0.62326 0.87337 0.37143 1.00000
  Se18 Se 0.12663 0.37143 0.37674 1.00000
  Se19 Se 0.37143 0.37674 0.12663 1.00000
  Se20 Se 0.37674 0.12663 0.37143 1.00000
  Se21 Se 0.37337 0.12326 0.87143 1.00000
  Se22 Se 0.12857 0.37337 0.87674 1.00000
  Se23 Se 0.12326 0.12857 0.62663 1.00000
  Se24 Se 0.62663 0.12326 0.12857 1.00000
  Se25 Se 0.87143 0.37337 0.12326 1.00000
  Se26 Se 0.87674 0.12857 0.37337 1.00000
  Se27 Se 0.37337 0.87674 0.12857 1.00000
  Se28 Se 0.12857 0.62663 0.12326 1.00000
  Se29 Se 0.12326 0.87143 0.37337 1.00000
  Se30 Se 0.62663 0.87674 0.87143 1.00000
  Se31 Se 0.87143 0.62663 0.87674 1.00000
  Se32 Se 0.87674 0.87143 0.62663 1.00000
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