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CsBa2(LiP)2

Alexandria ALEX

Alex-ID: agm004553085 · Space group: R-3m (#166)

Basic Information

Formula
CsBa2(LiP)2
Alex-ID
agm004553085
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.65
ų
Cell a
4.5371
Å
Cell b
4.5371
Å
Cell c
14.2466
Å
α angle
80.84
°
β angle
80.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2(LiP)2
Cs
1.00 · 14.3%
Ba
2.00 · 28.6%
Li
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.6353
eV/atom
Corrected total energy
-23.7963
eV
Raw total energy
-23.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

BaLiP Cs

Computed at

2022-06-22 06:18:02.561241

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: agm004553085).

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 agm004553085
data_agm004553085
_cell_length_a     4.53713
_cell_length_b     4.53713
_cell_length_c     14.24660
_cell_angle_alpha  80.83748
_cell_angle_beta   80.83748
_cell_angle_gamma  60.00000
_cell_volume       249.65252
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.11117 0.11117 0.66651 1.00000
  Ba2 Ba 0.88883 0.88883 0.33349 1.00000
  Li1 Li 0.60638 0.60638 0.18086 1.00000
  Li2 Li 0.39362 0.39362 0.81914 1.00000
  P1 P 0.73518 0.73518 0.79447 1.00000
  P2 P 0.26482 0.26482 0.20553 1.00000
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