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Ba3SrP2N

Alexandria ALEX

Alex-ID: agm004760554 · Space group: Immm (#71)

Basic Information

Formula
Ba3SrP2N
Alex-ID
agm004760554
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.70
ų
Cell a
5.1239
Å
Cell b
4.9847
Å
Cell c
9.2424
Å
α angle
105.64
°
β angle
106.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrP2N
Ba
3.00 · 42.9%
Sr
1.00 · 14.3%
P
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.8131
eV/atom
Corrected total energy
-31.9215
eV
Raw total energy
-31.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.4160
Total magnetisation
0.3589
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Ba2N Ba3P2 Sr2N Sr2PN3

Computed at

2022-07-01 12:58:55.307812

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: agm004760554).

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 agm004760554
data_agm004760554
_cell_length_a     5.12389
_cell_length_b     4.98474
_cell_length_c     9.24239
_cell_angle_alpha  105.64448
_cell_angle_beta   106.09287
_cell_angle_gamma  90.00000
_cell_volume       217.69557
_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 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.17510 0.17510 0.35020 1.00000
  Ba3 Ba 0.82490 0.82490 0.64980 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  P1 P 0.63293 0.63293 0.26586 1.00000
  P2 P 0.36707 0.36707 0.73414 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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