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Si2P

Alexandria ALEX

Alex-ID: agm002019983 · Space group: P1 (#1)

Basic Information

Formula
Si2P
Alex-ID
agm002019983
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.08
ų
Cell a
3.7305
Å
Cell b
4.6748
Å
Cell c
6.9577
Å
α angle
76.53
°
β angle
78.97
°
γ angle
81.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2P
Si
4.00 · 66.7%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-31.8844
eV
Raw total energy
-31.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4129
eV
DOS at Fermi level
0.9341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1801_spg1

Decomposition

SiP Si

Computed at

2021-11-13 07:08:31.040313

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: agm002019983).

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 agm002019983
data_agm002019983
_cell_length_a     3.73046
_cell_length_b     4.67479
_cell_length_c     6.95766
_cell_angle_alpha  76.52595
_cell_angle_beta   78.97033
_cell_angle_gamma  81.23943
_cell_volume       115.07647
_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
  Si1 Si 0.44265 0.50830 0.27076 1.00000
  Si2 Si 0.71056 0.16261 0.85065 1.00000
  Si3 Si 0.15563 0.47179 0.83798 1.00000
  Si4 Si 0.30685 0.79368 0.52562 1.00000
  P1 P 0.93989 0.74331 0.07590 1.00000
  P2 P 0.75295 0.09832 0.52610 1.00000
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