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LiMg2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377430 · Space group: P1 (#1)

Basic Information

Formula
LiMg2P2(H2O5)2
Alex-ID
agm007377430
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.09
ų
Cell a
5.2028
Å
Cell b
5.4043
Å
Cell c
7.6117
Å
α angle
105.22
°
β angle
104.54
°
γ angle
101.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2P2(H2O5)2
Li
1.00 · 5.3%
Mg
2.00 · 10.5%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-2.3500
eV/atom
Corrected total energy
-123.1129
eV
Raw total energy
-116.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1239
eV
DOS at Fermi level
4.5107
Total magnetisation
1.0379
μB

Additional Information

Prototype ID

AB2C2D4E10_41_spg1

Decomposition

LiMgPO4 LiMg3P3O11 LiO8 H2O

Computed at

2024-05-04 02:08:24.085675

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: agm007377430).

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 agm007377430
data_agm007377430
_cell_length_a     5.20283
_cell_length_b     5.40428
_cell_length_c     7.61168
_cell_angle_alpha  105.22100
_cell_angle_beta   104.53962
_cell_angle_gamma  101.10337
_cell_volume       192.09245
_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 0.08379 0.38433 0.91015 1.00000
  Mg1 Mg 0.99338 0.48875 0.49600 1.00000
  Mg2 Mg 0.50953 0.00918 0.00327 1.00000
  P1 P 0.43273 0.58355 0.25107 1.00000
  P2 P 0.56119 0.42517 0.74972 1.00000
  H1 H 0.87049 0.95747 0.29323 1.00000
  H2 H 0.05570 0.14421 0.20789 1.00000
  H3 H 0.13372 0.01287 0.69385 1.00000
  H4 H 0.94852 0.84139 0.78934 1.00000
  O1 O 0.33878 0.72757 0.10464 1.00000
  O2 O 0.29962 0.65174 0.40939 1.00000
  O3 O 0.68577 0.28513 0.89217 1.00000
  O4 O 0.67273 0.34858 0.58066 1.00000
  O5 O 0.75054 0.67128 0.33988 1.00000
  O6 O 0.31929 0.27874 0.13117 1.00000
  O7 O 0.23971 0.33530 0.68806 1.00000
  O8 O 0.67035 0.73257 0.85097 1.00000
  O9 O 0.11989 0.86296 0.74854 1.00000
  O10 O 0.88927 0.12169 0.25289 1.00000
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