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Mn5AgH8

Alexandria ALEX

Alex-ID: agm006995684 · Space group: F-43m (#216)

Basic Information

Formula
Mn5AgH8
Alex-ID
agm006995684
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
108.13
ų
Cell a
5.3480
Å
Cell b
5.3480
Å
Cell c
5.3480
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5AgH8
Mn
5.00 · 35.7%
Ag
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-74.4941
eV
Raw total energy
-74.4941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1803
Total magnetisation
13.0215
μB

Additional Information

Prototype ID

AB5C8_217_spg119

Decomposition

Mn4H3 Ag MnH2

Computed at

2024-01-31 18:14:29

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: agm006995684).

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 agm006995684
data_agm006995684
_cell_length_a     5.34803
_cell_length_b     5.34803
_cell_length_c     5.34803
_cell_angle_alpha  59.98835
_cell_angle_beta   59.98835
_cell_angle_gamma  59.98835
_cell_volume       108.13166
_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
  Mn1 Mn 0.99968 0.99968 0.99968 1.00000
  Mn2 Mn 0.62493 0.62493 0.62493 1.00000
  Mn3 Mn 0.99963 0.99963 0.50108 1.00000
  Mn4 Mn 0.99963 0.50108 0.99963 1.00000
  Mn5 Mn 0.50108 0.99963 0.99963 1.00000
  Ag1 Ag 0.37492 0.37492 0.37492 1.00000
  H1 H 0.22854 0.22854 0.81448 1.00000
  H2 H 0.22854 0.81448 0.22854 1.00000
  H3 H 0.81448 0.22854 0.22854 1.00000
  H4 H 0.22844 0.22844 0.22844 1.00000
  H5 H 0.76443 0.76443 0.20696 1.00000
  H6 H 0.76443 0.20696 0.76443 1.00000
  H7 H 0.20696 0.76443 0.76443 1.00000
  H8 H 0.76428 0.76428 0.76428 1.00000
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