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Mg4AgH12

Alexandria ALEX

Alex-ID: agm099697123 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Mg4AgH12
Alex-ID
agm099697123
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
182.99
ų
Cell a
7.3292
Å
Cell b
3.5621
Å
Cell c
7.0097
Å
α angle
90.00
°
β angle
90.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4AgH12
Mg
4.00 · 23.5%
Ag
1.00 · 5.9%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.0816
eV/atom
Corrected total energy
-49.4935
eV
Raw total energy
-49.4935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_738_spg6

Decomposition

MgH6 Ag MgH2

Computed at

2025-04-15 14:32:08

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: agm099697123).

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 agm099697123
data_agm099697123
_cell_length_a     7.32920
_cell_length_b     3.56212
_cell_length_c     7.00974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.64782
_cell_angle_gamma  90.00000
_cell_volume       182.99498
_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
  Mg1 Mg 0.02326 0.50000 0.00211 1.00000
  Mg2 Mg 0.06371 0.00000 0.58959 1.00000
  Mg3 Mg 0.72450 0.50000 0.64371 1.00000
  Mg4 Mg 0.37649 0.50000 0.34319 1.00000
  Ag1 Ag 0.74020 0.00000 0.23884 1.00000
  H1 H 0.97051 0.00000 0.19355 1.00000
  H2 H 0.08626 0.00000 0.85794 1.00000
  H3 H 0.50673 0.00000 0.24666 1.00000
  H4 H 0.45323 0.00000 0.80834 1.00000
  H5 H 0.48684 0.00000 0.91056 1.00000
  H6 H 0.78848 0.00000 0.57260 1.00000
  H7 H 0.24255 0.50000 0.12435 1.00000
  H8 H 0.26153 0.00000 0.43293 1.00000
  H9 H 0.73751 0.50000 0.24455 1.00000
  H10 H 0.79467 0.50000 0.89147 1.00000
  H11 H 0.00735 0.50000 0.57169 1.00000
  H12 H 0.48619 0.50000 0.57794 1.00000
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