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Cs2LiPO4

Alexandria ALEX

Alex-ID: agm004768331 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2LiPO4
Alex-ID
agm004768331
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
319.07
ų
Cell a
4.8424
Å
Cell b
6.5746
Å
Cell c
11.0482
Å
α angle
85.37
°
β angle
77.34
°
γ angle
68.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiPO4
Cs
4.00 · 25.0%
Li
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-2.5553
eV/atom
Corrected total energy
-98.6240
eV
Raw total energy
-93.0057
eV

Electronic Structure

Indirect band gap
4.2456
eV
Direct band gap
4.2456
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Cs3PO4 Li3PO4

Computed at

2022-07-16 23:53:11.895619

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: agm004768331).

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 agm004768331
data_agm004768331
_cell_length_a     4.84241
_cell_length_b     6.57459
_cell_length_c     11.04816
_cell_angle_alpha  85.37088
_cell_angle_beta   77.34090
_cell_angle_gamma  68.39123
_cell_volume       319.06887
_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 0.17198 0.00000 0.65603 1.00000
  Cs2 Cs 0.82802 1.00000 0.34397 1.00000
  Cs3 Cs 0.57802 0.50000 0.84397 1.00000
  Cs4 Cs 0.92198 0.50000 0.15603 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33844 0.85333 0.08138 1.00000
  O2 O 0.27315 0.14667 0.91862 1.00000
  O3 O 0.80823 0.85333 0.91862 1.00000
  O4 O 0.58018 0.14667 0.08138 1.00000
  O5 O 0.41156 0.64667 0.41862 1.00000
  O6 O 0.47685 0.35333 0.58138 1.00000
  O7 O 0.94177 0.64667 0.58138 1.00000
  O8 O 0.16982 0.35333 0.41862 1.00000
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