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FeAgH6

Alexandria ALEX

Alex-ID: agm076187877 · Space group: Cm (#8)

Basic Information

Formula
FeAgH6
Alex-ID
agm076187877
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
65.80
ų
Cell a
5.3486
Å
Cell b
4.7252
Å
Cell c
2.8019
Å
α angle
90.00
°
β angle
74.95
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAgH6
Fe
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
0.0829
eV/atom
Corrected total energy
-30.0889
eV
Raw total energy
-30.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_577_spg8

Decomposition

H2 Ag FeH

Computed at

2025-06-26 19:46:05

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: agm076187877).

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 agm076187877
data_agm076187877
_cell_length_a     5.34863
_cell_length_b     4.72519
_cell_length_c     2.80190
_cell_angle_alpha  89.99941
_cell_angle_beta   74.94734
_cell_angle_gamma  74.74467
_cell_volume       65.79630
_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
  Fe1 Fe 0.62017 0.39440 0.26813 1.00000
  Ag1 Ag 0.79285 0.83768 0.68261 1.00000
  H1 H 0.43178 0.17186 0.36191 1.00000
  H2 H 0.88209 0.52452 0.13827 1.00000
  H3 H 0.80333 0.23079 0.67736 1.00000
  H4 H 0.48532 0.55316 0.83501 1.00000
  H5 H 0.32425 0.35310 0.41438 1.00000
  H6 H 0.41020 0.68448 0.37233 1.00000
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