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Ti4Cr6Si2H3

Alexandria ALEX

Alex-ID: agm073034733 · Space group: P3m1 (#156)

Basic Information

Formula
Ti4Cr6Si2H3
Alex-ID
agm073034733
Elements
4
Sites
15
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
169.77
ų
Cell a
4.8643
Å
Cell b
4.8643
Å
Cell c
8.2848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Cr6Si2H3
Ti
4.00 · 26.7%
Cr
6.00 · 40.0%
Si
2.00 · 13.3%
H
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-114.9865
eV
Raw total energy
-114.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D6_14_spg156

Decomposition

Ti5Si3H TiH2 Cr3Si Cr

Computed at

2024-10-28 22:59:01

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: agm073034733).

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 agm073034733
data_agm073034733
_cell_length_a     4.86434
_cell_length_b     4.86434
_cell_length_c     8.28480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.77009
_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 0.33333 0.66667 0.08033 1.00000
  Ti2 Ti 0.33333 0.66667 0.42334 1.00000
  Ti3 Ti 0.66667 0.33333 0.56269 1.00000
  Ti4 Ti 0.66667 0.33333 0.92108 1.00000
  Cr1 Cr 0.16123 0.32245 0.75033 1.00000
  Cr2 Cr 0.67755 0.83877 0.75033 1.00000
  Cr3 Cr 0.16123 0.83877 0.75033 1.00000
  Cr4 Cr 0.33200 0.16600 0.25521 1.00000
  Cr5 Cr 0.83400 0.16600 0.25521 1.00000
  Cr6 Cr 0.83400 0.66800 0.25521 1.00000
  Si1 Si 0.00000 0.00000 0.00466 1.00000
  Si2 Si 0.00000 0.00000 0.49954 1.00000
  H1 H 0.33333 0.66667 0.63779 1.00000
  H2 H 0.33333 0.66667 0.86459 1.00000
  H3 H 0.66667 0.33333 0.13932 1.00000
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