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Ti5(SiP)2

Alexandria ALEX

Alex-ID: agm009249148 · Space group: Cmce (#64)

Basic Information

Formula
Ti5(SiP)2
Alex-ID
agm009249148
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
270.43
ų
Cell a
7.0732
Å
Cell b
7.0732
Å
Cell c
6.5405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(SiP)2
Ti
10.00 · 55.6%
Si
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0121
eV/atom
Corrected total energy
-140.4980
eV
Raw total energy
-140.4980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
6.8789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Ti5(SiP)2

Computed at

2024-06-01 16:15:09.607971

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: agm009249148).

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 agm009249148
data_agm009249148
_cell_length_a     7.07316
_cell_length_b     7.07316
_cell_length_c     6.54049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.26279
_cell_volume       270.43367
_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 0.52608 0.80531 0.83592 1.00000
  Ti2 Ti 0.47392 0.19469 0.16408 1.00000
  Ti3 Ti 0.97392 0.69469 0.33592 1.00000
  Ti4 Ti 0.30531 0.02608 0.66408 1.00000
  Ti5 Ti 0.02608 0.30531 0.66408 1.00000
  Ti6 Ti 0.69469 0.97392 0.33592 1.00000
  Ti7 Ti 0.19469 0.47392 0.16408 1.00000
  Ti8 Ti 0.80531 0.52608 0.83592 1.00000
  Ti9 Ti 0.50000 0.50000 0.50000 1.00000
  Ti10 Ti 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.87076 0.87076 0.62818 1.00000
  Si2 Si 0.12924 0.12924 0.37182 1.00000
  Si3 Si 0.62924 0.62924 0.12818 1.00000
  Si4 Si 0.37076 0.37076 0.87182 1.00000
  P1 P 0.29905 0.70095 0.50000 1.00000
  P2 P 0.70095 0.29905 0.50000 1.00000
  P3 P 0.20095 0.79905 0.00000 1.00000
  P4 P 0.79905 0.20095 0.00000 1.00000
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