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HEAS Data Platform · Materials Science Database

B3P2

Alexandria ALEX

Alex-ID: agm002080997 · Space group: Imm2 (#44)

Basic Information

Formula
B3P2
Alex-ID
agm002080997
Elements
2
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
123.97
ų
Cell a
3.2210
Å
Cell b
5.4150
Å
Cell c
7.8064
Å
α angle
90.00
°
β angle
114.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3P2
P
4.00 · 40.0%
B
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5916
eV/atom
Formation energy
0.2157
eV/atom
Corrected total energy
-59.5473
eV
Raw total energy
-59.5473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_449_spg44

Decomposition

B6P BP

Computed at

2021-09-26 02:04:09

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: agm002080997).

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 agm002080997
data_agm002080997
_cell_length_a     3.22099
_cell_length_b     5.41499
_cell_length_c     7.80640
_cell_angle_alpha  90.00000
_cell_angle_beta   114.42464
_cell_angle_gamma  90.00000
_cell_volume       123.97131
_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 0.83282 0.60509 0.33276 1.00000
  P2 P 0.16718 0.60509 0.66724 1.00000
  P3 P 0.83282 0.10509 0.83276 1.00000
  P4 P 0.16718 0.10509 0.16724 1.00000
  B1 B 0.22487 0.75028 0.22506 1.00000
  B2 B 0.77513 0.75028 0.77494 1.00000
  B3 B 0.22487 0.25028 0.72506 1.00000
  B4 B 0.77513 0.25028 0.27494 1.00000
  B5 B 0.00000 0.71807 0.00000 1.00000
  B6 B 0.00000 0.21807 0.50000 1.00000
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