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Mg2Ag2H5

Alexandria ALEX

Alex-ID: agm007133771 · Space group: Imma (#74)

Basic Information

Formula
Mg2Ag2H5
Alex-ID
agm007133771
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
196.28
ų
Cell a
8.1820
Å
Cell b
8.1820
Å
Cell c
8.1820
Å
α angle
143.26
°
β angle
142.93
°
γ angle
53.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ag2H5
Mg
4.00 · 22.2%
Ag
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-48.6157
eV
Raw total energy
-48.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1809
eV
DOS at Fermi level
2.1435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

MgH6 Ag MgH2

Computed at

2024-01-27 18:36:07.248518

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: agm007133771).

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 agm007133771
data_agm007133771
_cell_length_a     8.18198
_cell_length_b     8.18198
_cell_length_c     8.18198
_cell_angle_alpha  143.25991
_cell_angle_beta   142.92939
_cell_angle_gamma  53.18377
_cell_volume       196.27990
_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 0.69438 0.64129 0.05309 1.00000
  Mg2 Mg 0.30562 0.35871 0.94691 1.00000
  Mg3 Mg 0.08819 0.14129 0.94691 1.00000
  Mg4 Mg 0.91181 0.85871 0.05309 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ag3 Ag 0.63923 0.25000 0.38923 1.00000
  Ag4 Ag 0.36077 0.75000 0.61077 1.00000
  H1 H 0.18364 0.68364 0.00000 1.00000
  H2 H 0.81636 0.81636 0.50000 1.00000
  H3 H 0.18364 0.18364 0.50000 1.00000
  H4 H 0.81636 0.31636 0.00000 1.00000
  H5 H 0.44609 0.11860 0.32748 1.00000
  H6 H 0.55391 0.88140 0.67252 1.00000
  H7 H 0.29112 0.61860 0.67252 1.00000
  H8 H 0.70888 0.38140 0.32748 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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