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Si2P

Alexandria ALEX

Alex-ID: agm002019998 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Si2P
Alex-ID
agm002019998
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
223.36
ų
Cell a
3.7196
Å
Cell b
4.4092
Å
Cell c
13.6190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2P
Si
8.00 · 66.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-64.1963
eV
Raw total energy
-64.1963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
2.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1807_spg44

Decomposition

SiP Si

Computed at

2021-11-13 07:11:16.451327

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: agm002019998).

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 agm002019998
data_agm002019998
_cell_length_a     3.71964
_cell_length_b     4.40921
_cell_length_c     13.61902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.36108
_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 0.00000 0.50000 0.38656 1.00000
  Si2 Si 0.50000 0.00000 0.88656 1.00000
  Si3 Si 0.00000 0.50000 0.72822 1.00000
  Si4 Si 0.50000 0.00000 0.22822 1.00000
  Si5 Si 0.00000 0.50000 0.05055 1.00000
  Si6 Si 0.50000 0.00000 0.55055 1.00000
  Si7 Si 0.00000 0.00000 0.65512 1.00000
  Si8 Si 0.50000 0.50000 0.15512 1.00000
  P1 P 0.00000 0.00000 0.32994 1.00000
  P2 P 0.50000 0.50000 0.82994 1.00000
  P3 P 0.00000 0.00000 0.98798 1.00000
  P4 P 0.50000 0.50000 0.48798 1.00000
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