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Ba2Sr(AlP2)2

Alexandria ALEX

Alex-ID: agm004564656 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr(AlP2)2
Alex-ID
agm004564656
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.93
ų
Cell a
4.0970
Å
Cell b
7.7965
Å
Cell c
8.3075
Å
α angle
110.42
°
β angle
104.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr(AlP2)2
Ba
2.00 · 22.2%
Sr
1.00 · 11.1%
Al
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.9494
eV/atom
Corrected total energy
-43.2106
eV
Raw total energy
-43.2106
eV

Electronic Structure

Indirect band gap
0.3568
eV
Direct band gap
0.4582
eV
DOS at Fermi level
0.0780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Ba3(AlP2)2 Sr3(AlP2)2

Computed at

2022-06-19 09:53:48.346078

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: agm004564656).

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 agm004564656
data_agm004564656
_cell_length_a     4.09704
_cell_length_b     7.79647
_cell_length_c     8.30752
_cell_angle_alpha  110.41706
_cell_angle_beta   104.27561
_cell_angle_gamma  90.00000
_cell_volume       239.92941
_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 0.12421 0.54750 0.24842 1.00000
  Ba2 Ba 0.87579 0.45250 0.75158 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.67237 0.97241 0.34475 1.00000
  Al2 Al 0.32763 0.02759 0.65525 1.00000
  P1 P 0.21239 0.16926 0.42478 1.00000
  P2 P 0.78761 0.83074 0.57522 1.00000
  P3 P 0.53130 0.74374 0.06259 1.00000
  P4 P 0.46870 0.25626 0.93741 1.00000
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