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MgAgH5

Alexandria ALEX

Alex-ID: agm007354496 · Space group: Cmcm (#63)

Basic Information

Formula
MgAgH5
Alex-ID
agm007354496
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.32
ų
Cell a
12.2822
Å
Cell b
12.2822
Å
Cell c
4.0319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAgH5
Mg
2.00 · 14.3%
Ag
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.0872
eV/atom
Corrected total energy
-40.0682
eV
Raw total energy
-40.0682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4684
eV
DOS at Fermi level
0.9703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2116_spg63

Decomposition

MgH6 Ag MgH2

Computed at

2024-02-10 14:52:53

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: agm007354496).

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 agm007354496
data_agm007354496
_cell_length_a     12.28222
_cell_length_b     12.28222
_cell_length_c     4.03186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.16166
_cell_volume       186.31685
_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 0.36667 0.63333 0.75000 1.00000
  Mg2 Mg 0.63333 0.36667 0.25000 1.00000
  Ag1 Ag 0.12843 0.87157 0.75000 1.00000
  Ag2 Ag 0.87157 0.12843 0.25000 1.00000
  H1 H 0.56560 0.63328 0.75000 1.00000
  H2 H 0.21828 0.78172 0.15430 1.00000
  H3 H 0.11139 0.88861 0.25000 1.00000
  H4 H 0.21828 0.78172 0.34570 1.00000
  H5 H 0.63328 0.56560 0.25000 1.00000
  H6 H 0.36672 0.43440 0.75000 1.00000
  H7 H 0.78172 0.21828 0.65430 1.00000
  H8 H 0.88861 0.11139 0.75000 1.00000
  H9 H 0.78172 0.21828 0.84570 1.00000
  H10 H 0.43440 0.36672 0.25000 1.00000
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