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BaSrAlP2

Alexandria ALEX

Alex-ID: agm004996972 · Space group: P2/c (#13)

Basic Information

Formula
BaSrAlP2
Alex-ID
agm004996972
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
317.99
ų
Cell a
5.3334
Å
Cell b
7.3515
Å
Cell c
8.3644
Å
α angle
104.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrAlP2
Ba
2.00 · 20.0%
Sr
2.00 · 20.0%
Al
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3380
eV/atom
Formation energy
-0.6328
eV/atom
Corrected total energy
-42.6836
eV
Raw total energy
-42.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8647
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABCD2_91_spg13

Decomposition

Sr3AlP3 Ba3AlP3 Sr3(AlP2)2 BaAl4

Computed at

2022-07-03 21:22:45.683612

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: agm004996972).

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 agm004996972
data_agm004996972
_cell_length_a     5.33343
_cell_length_b     7.35148
_cell_length_c     8.36438
_cell_angle_alpha  104.15871
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.99289
_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
  Ba1 Ba 0.20691 0.50000 0.75000 1.00000
  Ba2 Ba 0.79309 0.50000 0.25000 1.00000
  Sr1 Sr 0.48006 0.00000 0.25000 1.00000
  Sr2 Sr 0.51994 0.00000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  P1 P 0.74469 0.74568 0.95505 1.00000
  P2 P 0.74469 0.25432 0.54495 1.00000
  P3 P 0.25531 0.74568 0.45505 1.00000
  P4 P 0.25531 0.25432 0.04495 1.00000
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