Navigation

HEAS Data Platform · Materials Science Database

Be2SiP

Alexandria ALEX

Alex-ID: agm002035002 · Space group: P1 (#1)

Basic Information

Formula
Be2SiP
Alex-ID
agm002035002
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.57
ų
Cell a
3.8460
Å
Cell b
5.3535
Å
Cell c
5.9469
Å
α angle
76.53
°
β angle
88.38
°
γ angle
69.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2SiP
P
2.00 · 25.0%
Si
2.00 · 25.0%
Be
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.0447
eV/atom
Corrected total energy
-36.2132
eV
Raw total energy
-36.2132
eV

Electronic Structure

Indirect band gap
0.2359
eV
Direct band gap
0.8532
eV
DOS at Fermi level
0.1654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3769_spg1

Decomposition

BeSiP2 Be Si

Computed at

2021-09-28 16:04:14

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: agm002035002).

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 agm002035002
data_agm002035002
_cell_length_a     3.84600
_cell_length_b     5.35353
_cell_length_c     5.94690
_cell_angle_alpha  76.53421
_cell_angle_beta   88.37769
_cell_angle_gamma  69.79828
_cell_volume       111.57094
_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
  P1 P 0.33443 0.97495 0.70300 1.00000
  P2 P 0.96374 0.76040 0.27558 1.00000
  Si1 Si 0.61949 0.50842 0.84698 1.00000
  Si2 Si 0.90464 0.35692 0.23173 1.00000
  Be1 Be 0.52475 0.11829 0.33759 1.00000
  Be2 Be 0.42487 0.84344 0.09442 1.00000
  Be3 Be 0.96092 0.76038 0.63425 1.00000
  Be4 Be 0.21918 0.30484 0.87931 1.00000
Get direct link