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Ba3(SrP2)2

Alexandria ALEX

Alex-ID: agm005691275 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SrP2)2
Alex-ID
agm005691275
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.73
ų
Cell a
5.0742
Å
Cell b
6.9919
Å
Cell c
8.9786
Å
α angle
105.33
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrP2)2
Ba
3.00 · 33.3%
Sr
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.9302
eV/atom
Corrected total energy
-39.1589
eV
Raw total energy
-39.1589
eV

Electronic Structure

Indirect band gap
0.2499
eV
Direct band gap
0.2977
eV
DOS at Fermi level
0.4358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_666_spg12

Decomposition

Ba5P4 SrP Sr3P2

Computed at

2023-06-27 23:13:51.920322

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: agm005691275).

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 agm005691275
data_agm005691275
_cell_length_a     5.07420
_cell_length_b     6.99189
_cell_length_c     8.97857
_cell_angle_alpha  105.32641
_cell_angle_beta   106.41384
_cell_angle_gamma  90.00000
_cell_volume       293.73273
_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 0.13804 0.56190 0.27607 1.00000
  Ba2 Ba 0.86196 0.43810 0.72393 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.66367 0.01539 0.32734 1.00000
  Sr2 Sr 0.33633 0.98461 0.67266 1.00000
  P1 P 0.50498 0.66595 0.00996 1.00000
  P2 P 0.21338 0.20776 0.42676 1.00000
  P3 P 0.49502 0.33405 0.99004 1.00000
  P4 P 0.78662 0.79224 0.57324 1.00000
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