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LiY3(PO4)3

Alexandria ALEX

Alex-ID: agm005229620 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
LiY3(PO4)3
Alex-ID
agm005229620
Elements
4
Sites
19
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
267.02
ų
Cell a
6.9615
Å
Cell b
6.9615
Å
Cell c
6.3361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY3(PO4)3
Li
1.00 · 5.3%
Y
3.00 · 15.8%
P
3.00 · 15.8%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
-3.1886
eV/atom
Corrected total energy
-157.6142
eV
Raw total energy
-149.1867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
2.8199
Total magnetisation
0.1589
μB

Additional Information

Prototype ID

AB3C3D12_45_spg21

Decomposition

Li3PO4 YPO4 Y2O3 P

Computed at

2023-05-07 21:08:57.101538

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: agm005229620).

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 agm005229620
data_agm005229620
_cell_length_a     6.96151
_cell_length_b     6.96151
_cell_length_c     6.33612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.58764
_cell_volume       267.02416
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.67161 1.00000
  Y2 Y 0.00000 0.50000 0.32839 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.16840 1.00000
  P2 P 0.00000 0.50000 0.83160 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30375 0.86177 0.31941 1.00000
  O2 O 0.14212 0.44643 0.98340 1.00000
  O3 O 0.55900 0.69712 0.65083 1.00000
  O4 O 0.69625 0.13823 0.31941 1.00000
  O5 O 0.85788 0.55357 0.98340 1.00000
  O6 O 0.44100 0.30288 0.65083 1.00000
  O7 O 0.69712 0.55900 0.34917 1.00000
  O8 O 0.86177 0.30375 0.68059 1.00000
  O9 O 0.44643 0.14212 0.01660 1.00000
  O10 O 0.30288 0.44100 0.34917 1.00000
  O11 O 0.13823 0.69625 0.68059 1.00000
  O12 O 0.55357 0.85788 0.01660 1.00000
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