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Ba3SrP2

Alexandria ALEX

Alex-ID: agm005692494 · Space group: C2/m (#12)

Basic Information

Formula
Ba3SrP2
Alex-ID
agm005692494
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
577.08
ų
Cell a
4.6370
Å
Cell b
10.5188
Å
Cell c
12.3497
Å
α angle
87.08
°
β angle
79.18
°
γ angle
77.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrP2
Ba
6.00 · 50.0%
Sr
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.8343
eV/atom
Corrected total energy
-46.5662
eV
Raw total energy
-46.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.0012
Total magnetisation
0.4042
μB

Additional Information

Prototype ID

AB2C3_2417_spg12

Decomposition

Ba(SrP)2 Ba2P Ba

Computed at

2023-08-24 08:06:45.656975

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: agm005692494).

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 agm005692494
data_agm005692494
_cell_length_a     4.63704
_cell_length_b     10.51879
_cell_length_c     12.34967
_cell_angle_alpha  87.08193
_cell_angle_beta   79.17910
_cell_angle_gamma  77.26647
_cell_volume       577.07774
_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 0.06030 0.08022 0.79917 1.00000
  Ba2 Ba 0.93970 0.91978 0.20083 1.00000
  Ba3 Ba 0.69014 0.66853 0.95120 1.00000
  Ba4 Ba 0.30986 0.33147 0.04880 1.00000
  Ba5 Ba 0.81223 0.82611 0.54944 1.00000
  Ba6 Ba 0.18777 0.17389 0.45056 1.00000
  Sr1 Sr 0.44377 0.40571 0.70674 1.00000
  Sr2 Sr 0.55623 0.59429 0.29326 1.00000
  P1 P 0.87668 0.37651 0.87014 1.00000
  P2 P 0.12332 0.62349 0.12986 1.00000
  P3 P 0.62488 0.12515 0.62509 1.00000
  P4 P 0.37512 0.87485 0.37491 1.00000
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