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Si2P

Alexandria ALEX

Alex-ID: agm002020002 · Space group: P-1 (#2)

Basic Information

Formula
Si2P
Alex-ID
agm002020002
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.36
ų
Cell a
3.6358
Å
Cell b
5.4155
Å
Cell c
7.2411
Å
α angle
88.94
°
β angle
76.49
°
γ angle
70.44
°

Composition

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

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-32.4825
eV
Raw total energy
-32.4825
eV

Electronic Structure

Indirect band gap
0.6403
eV
Direct band gap
1.0781
eV
DOS at Fermi level
-0.0223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1808_spg2

Decomposition

SiP Si

Computed at

2021-11-13 07:09:57.885048

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: agm002020002).

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 agm002020002
data_agm002020002
_cell_length_a     3.63576
_cell_length_b     5.41549
_cell_length_c     7.24111
_cell_angle_alpha  88.94125
_cell_angle_beta   76.49495
_cell_angle_gamma  70.44257
_cell_volume       130.35551
_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 0.56191 0.03006 0.83421 1.00000
  Si2 Si 0.43809 0.96994 0.16579 1.00000
  Si3 Si 0.30619 0.48472 0.89550 1.00000
  Si4 Si 0.69381 0.51528 0.10450 1.00000
  P1 P 0.76735 0.17987 0.30797 1.00000
  P2 P 0.23265 0.82013 0.69203 1.00000
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