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CsMg3H8

Alexandria ALEX

Alex-ID: agm007441849 · Space group: C2/m (#12)

Basic Information

Formula
CsMg3H8
Alex-ID
agm007441849
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.83
ų
Cell a
4.9742
Å
Cell b
5.5296
Å
Cell c
7.2977
Å
α angle
107.46
°
β angle
90.44
°
γ angle
116.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg3H8
Cs
1.00 · 8.3%
Mg
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-32.5000
eV
Raw total energy
-32.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_605_spg8

Decomposition

MgH6 CsMgH3 MgH2

Computed at

2024-02-09 05:55:36

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: agm007441849).

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 agm007441849
data_agm007441849
_cell_length_a     4.97419
_cell_length_b     5.52961
_cell_length_c     7.29769
_cell_angle_alpha  107.46500
_cell_angle_beta   90.44474
_cell_angle_gamma  116.58943
_cell_volume       168.82915
_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 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.29300 0.58784 0.91275 1.00000
  Mg3 Mg 0.70700 0.41216 0.08725 1.00000
  H1 H 0.35600 0.24771 0.87818 1.00000
  H2 H 0.10578 0.74110 0.78601 1.00000
  H3 H 0.63095 0.74424 0.78784 1.00000
  H4 H 0.64400 0.75229 0.12182 1.00000
  H5 H 0.36905 0.25576 0.21216 1.00000
  H6 H 0.89422 0.25890 0.21399 1.00000
  H7 H 0.10944 0.75216 0.12086 1.00000
  H8 H 0.89056 0.24784 0.87914 1.00000
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