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LiP(HO)2

Alexandria ALEX

Alex-ID: agm097954750 · Space group: Cc (#9)

Basic Information

Formula
LiP(HO)2
Alex-ID
agm097954750
Elements
4
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
182.67
ų
Cell a
5.4808
Å
Cell b
5.4686
Å
Cell c
6.3663
Å
α angle
88.67
°
β angle
89.04
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiP(HO)2
Li
2.00 · 16.7%
P
2.00 · 16.7%
H
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-1.4761
eV/atom
Corrected total energy
-65.1519
eV
Raw total energy
-62.3427
eV

Electronic Structure

Indirect band gap
3.3190
eV
Direct band gap
3.3460
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_1133_spg9

Decomposition

LiP(HO2)2 PH3 Li3PO4

Computed at

2025-04-30 09:48:28

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: agm097954750).

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 agm097954750
data_agm097954750
_cell_length_a     5.48076
_cell_length_b     5.46857
_cell_length_c     6.36634
_cell_angle_alpha  88.67163
_cell_angle_beta   89.04413
_cell_angle_gamma  73.26410
_cell_volume       182.67004
_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 0.24308 0.15175 0.03413 1.00000
  Li2 Li 0.14871 0.24384 0.53480 1.00000
  P1 P 0.72925 0.14975 0.29720 1.00000
  P2 P 0.15029 0.72733 0.79968 1.00000
  H1 H 0.39872 0.69720 0.31851 1.00000
  H2 H 0.69745 0.39513 0.80823 1.00000
  H3 H 0.50251 0.71397 0.24560 1.00000
  H4 H 0.71214 0.49912 0.73389 1.00000
  O1 O 0.58518 0.15227 0.09570 1.00000
  O2 O 0.18921 0.99326 0.76798 1.00000
  O3 O 0.99360 0.19103 0.26608 1.00000
  O4 O 0.14985 0.58535 0.59820 1.00000
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