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LiMgH14Cl3O7

Alexandria ALEX

Alex-ID: agm005223329 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiMgH14Cl3O7
Alex-ID
agm005223329
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.43
ų
Cell a
6.6541
Å
Cell b
6.6650
Å
Cell c
6.8359
Å
α angle
87.32
°
β angle
88.11
°
γ angle
87.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgH14Cl3O7
Li
1.00 · 3.8%
Mg
1.00 · 3.8%
H
14.00 · 53.8%
Cl
3.00 · 11.5%
O
7.00 · 26.9%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.5528
eV/atom
Corrected total energy
-127.7069
eV
Raw total energy
-122.7908
eV

Electronic Structure

Indirect band gap
5.2077
eV
Direct band gap
5.2184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2134
μB

Additional Information

Prototype ID

ABC3D7E14_0_spg1

Decomposition

MgH16(ClO4)2 MgH8(ClO2)2 LiCl

Computed at

2023-03-22 05:28:46.694224

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: agm005223329).

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 agm005223329
data_agm005223329
_cell_length_a     6.65412
_cell_length_b     6.66504
_cell_length_c     6.83592
_cell_angle_alpha  87.32052
_cell_angle_beta   88.10827
_cell_angle_gamma  87.62124
_cell_volume       302.43388
_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 0.55693 0.55880 0.57372 1.00000
  Mg1 Mg 0.15255 0.15430 0.15361 1.00000
  H1 H 0.49937 0.93134 0.23964 1.00000
  H2 H 0.23667 0.50155 0.94038 1.00000
  H3 H 0.93579 0.23344 0.49387 1.00000
  H4 H 0.22348 0.92149 0.81864 1.00000
  H5 H 0.80960 0.23202 0.92519 1.00000
  H6 H 0.91804 0.81009 0.22553 1.00000
  H7 H 0.48932 0.10742 0.38595 1.00000
  H8 H 0.39098 0.49091 0.11212 1.00000
  H9 H 0.11011 0.38616 0.48703 1.00000
  H10 H 0.35718 0.11086 0.80856 1.00000
  H11 H 0.79956 0.36702 0.10908 1.00000
  H12 H 0.10734 0.80230 0.35805 1.00000
  H13 H 0.87754 0.70502 0.70226 1.00000
  H14 H 0.70829 0.87659 0.70068 1.00000
  Cl1 Cl 0.63901 0.20687 0.65023 1.00000
  Cl2 Cl 0.64341 0.63160 0.23252 1.00000
  Cl3 Cl 0.20670 0.64713 0.64334 1.00000
  O1 O 0.42977 0.06093 0.26724 1.00000
  O2 O 0.27131 0.42867 0.06387 1.00000
  O3 O 0.06352 0.26651 0.42559 1.00000
  O4 O 0.73046 0.72944 0.70905 1.00000
  O5 O 0.24192 0.05009 0.87928 1.00000
  O6 O 0.87378 0.25285 0.04963 1.00000
  O7 O 0.04652 0.87386 0.24418 1.00000
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