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Cs2LiMgH5

Alexandria ALEX

Alex-ID: agm005158362 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2LiMgH5
Alex-ID
agm005158362
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
365.60
ų
Cell a
4.0108
Å
Cell b
8.2492
Å
Cell c
11.3920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiMgH5
Cs
4.00 · 22.2%
Li
2.00 · 11.1%
Mg
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-47.5459
eV
Raw total energy
-47.5459
eV

Electronic Structure

Indirect band gap
2.8578
eV
Direct band gap
2.9875
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_240_spg36

Decomposition

Cs3MgH5 Cs4Mg3H10 LiH

Computed at

2023-01-07 21:18:09.395418

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: agm005158362).

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 agm005158362
data_agm005158362
_cell_length_a     4.01077
_cell_length_b     8.24915
_cell_length_c     11.39196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.06968
_cell_volume       365.60061
_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
  Cs1 Cs 0.86294 0.72588 0.83426 1.00000
  Cs2 Cs 0.10125 0.20249 0.68404 1.00000
  Cs3 Cs 0.13706 0.27412 0.33426 1.00000
  Cs4 Cs 0.89875 0.79751 0.18404 1.00000
  Li1 Li 0.79274 0.58549 0.54239 1.00000
  Li2 Li 0.20726 0.41451 0.04239 1.00000
  Mg1 Mg 0.60084 0.20168 0.95405 1.00000
  Mg2 Mg 0.39916 0.79832 0.45405 1.00000
  H1 H 0.31862 0.63725 0.02281 1.00000
  H2 H 0.68243 0.36486 0.83873 1.00000
  H3 H 0.50149 0.00299 0.86868 1.00000
  H4 H 0.33163 0.66326 0.59929 1.00000
  H5 H 0.90206 0.80411 0.47972 1.00000
  H6 H 0.68138 0.36275 0.52281 1.00000
  H7 H 0.31757 0.63514 0.33873 1.00000
  H8 H 0.49851 0.99701 0.36868 1.00000
  H9 H 0.66837 0.33674 0.09929 1.00000
  H10 H 0.09794 0.19589 0.97972 1.00000
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