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Mg2AgH6

Alexandria ALEX

Alex-ID: agm097424876 · Space group: Pm (#6)

Basic Information

Formula
Mg2AgH6
Alex-ID
agm097424876
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
92.92
ų
Cell a
3.6704
Å
Cell b
2.9932
Å
Cell c
9.1275
Å
α angle
90.00
°
β angle
67.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AgH6
Mg
2.00 · 22.2%
Ag
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2413
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-25.1454
eV
Raw total energy
-25.1454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_315_spg5

Decomposition

MgH6 Ag MgH2

Computed at

2025-06-11 20:19:14

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: agm097424876).

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 agm097424876
data_agm097424876
_cell_length_a     3.67043
_cell_length_b     2.99320
_cell_length_c     9.12750
_cell_angle_alpha  90.00000
_cell_angle_beta   67.91566
_cell_angle_gamma  90.00000
_cell_volume       92.92050
_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 0.23989 0.00000 0.13127 1.00000
  Mg2 Mg 0.60503 0.00000 0.43080 1.00000
  Ag1 Ag 0.55661 0.50000 0.77971 1.00000
  H1 H 0.35645 0.50000 0.99379 1.00000
  H2 H 0.30436 0.50000 0.48798 1.00000
  H3 H 0.05243 0.50000 0.78404 1.00000
  H4 H 0.02402 0.50000 0.29889 1.00000
  H5 H 0.68812 0.00000 0.65040 1.00000
  H6 H 0.67309 0.00000 0.19312 1.00000
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