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Ti5SiAs2

Alexandria ALEX

Alex-ID: agm005997893 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ti5SiAs2
Alex-ID
agm005997893
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
257.90
ų
Cell a
3.7794
Å
Cell b
6.6955
Å
Cell c
10.1915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5SiAs2
Ti
10.00 · 62.5%
Si
2.00 · 12.5%
As
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.7567
eV/atom
Corrected total energy
-120.5010
eV
Raw total energy
-120.5010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
15.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_380_spg55

Decomposition

Ti5(SiAs)2 Ti5Si3 Ti12As7

Computed at

2023-09-04 13:43:09

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: agm005997893).

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 agm005997893
data_agm005997893
_cell_length_a     3.77941
_cell_length_b     6.69554
_cell_length_c     10.19148
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.89728
_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 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.85530 0.21540 1.00000
  Ti4 Ti 0.00000 0.14470 0.78460 1.00000
  Ti5 Ti 0.00000 0.64470 0.71540 1.00000
  Ti6 Ti 0.00000 0.35530 0.28460 1.00000
  Ti7 Ti 0.50000 0.70765 0.42579 1.00000
  Ti8 Ti 0.50000 0.29235 0.57421 1.00000
  Ti9 Ti 0.50000 0.79235 0.92579 1.00000
  Ti10 Ti 0.50000 0.20765 0.07421 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.58114 0.17425 1.00000
  As2 As 0.50000 0.41886 0.82575 1.00000
  As3 As 0.50000 0.91886 0.67425 1.00000
  As4 As 0.50000 0.08114 0.32575 1.00000
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