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Ba3LiP5

Alexandria ALEX

Alex-ID: agm072732956 · Space group: P1 (#1)

Basic Information

Formula
Ba3LiP5
Alex-ID
agm072732956
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.66
ų
Cell a
4.5802
Å
Cell b
6.6390
Å
Cell c
9.6640
Å
α angle
98.80
°
β angle
114.37
°
γ angle
97.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiP5
Ba
3.00 · 33.3%
Li
1.00 · 11.1%
P
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.7671
eV/atom
Corrected total energy
-41.6357
eV
Raw total energy
-41.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1340
eV
DOS at Fermi level
2.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1025_spg189

Decomposition

Ba(LiP)2 BaP2 Ba3P4

Computed at

2024-09-24 13:54:57.264730

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: agm072732956).

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 agm072732956
data_agm072732956
_cell_length_a     4.58023
_cell_length_b     6.63901
_cell_length_c     9.66401
_cell_angle_alpha  98.79947
_cell_angle_beta   114.36572
_cell_angle_gamma  97.21577
_cell_volume       258.66173
_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 0.39186 0.87604 0.62155 1.00000
  Ba2 Ba 0.85574 0.51835 0.01028 1.00000
  Ba3 Ba 0.62743 0.24994 0.37566 1.00000
  Li1 Li 0.24561 0.06753 0.96509 1.00000
  P1 P 0.81872 0.02969 0.05902 1.00000
  P2 P 0.38950 0.38757 0.65333 1.00000
  P3 P 0.61767 0.70935 0.29842 1.00000
  P4 P 0.98046 0.91418 0.27358 1.00000
  P5 P 0.07300 0.24734 0.74307 1.00000
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