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LiMg2As2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377434 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiMg2As2(H2O5)2
Alex-ID
agm007377434
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.98
ų
Cell a
5.2828
Å
Cell b
5.5970
Å
Cell c
7.6897
Å
α angle
104.60
°
β angle
103.83
°
γ angle
101.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2As2(H2O5)2
Li
1.00 · 5.3%
Mg
2.00 · 10.5%
As
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.9292
eV/atom
Corrected total energy
-113.5972
eV
Raw total energy
-106.5743
eV

Electronic Structure

Indirect band gap
0.4056
eV
Direct band gap
0.4578
eV
DOS at Fermi level
-0.0844
Total magnetisation
1.0273
μB

Additional Information

Prototype ID

AB2C2D4E10_15_spg1

Decomposition

Mg7As6(HO6)4 Mg2AsHO5 LiO8 Li3AsO4 H2O

Computed at

2024-04-13 13:11:29

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: agm007377434).

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 agm007377434
data_agm007377434
_cell_length_a     5.28282
_cell_length_b     5.59695
_cell_length_c     7.68965
_cell_angle_alpha  104.59564
_cell_angle_beta   103.82699
_cell_angle_gamma  101.81397
_cell_volume       204.98265
_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 0.07302 0.39290 0.92899 1.00000
  Mg1 Mg 0.99470 0.49105 0.49581 1.00000
  Mg2 Mg 0.50417 0.00291 0.99972 1.00000
  As1 As 0.46846 0.58152 0.25339 1.00000
  As2 As 0.53727 0.43129 0.74946 1.00000
  H1 H 0.88933 0.97052 0.28776 1.00000
  H2 H 0.05440 0.15780 0.20125 1.00000
  H3 H 0.11135 0.00251 0.69778 1.00000
  H4 H 0.94561 0.83260 0.79622 1.00000
  O1 O 0.32594 0.74227 0.11322 1.00000
  O2 O 0.36158 0.63045 0.45479 1.00000
  O3 O 0.68345 0.25541 0.87458 1.00000
  O4 O 0.62058 0.35745 0.53858 1.00000
  O5 O 0.81470 0.67618 0.32480 1.00000
  O6 O 0.31373 0.26328 0.11533 1.00000
  O7 O 0.18769 0.33627 0.69470 1.00000
  O8 O 0.68409 0.75109 0.86686 1.00000
  O9 O 0.10927 0.85352 0.74665 1.00000
  O10 O 0.89569 0.13348 0.25297 1.00000
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