Navigation

HEAS Data Platform · Materials Science Database

Fe2AgH8

Alexandria ALEX

Alex-ID: agm006648540 · Space group: C2/m (#12)

Basic Information

Formula
Fe2AgH8
Alex-ID
agm006648540
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
68.43
ų
Cell a
4.6275
Å
Cell b
4.6275
Å
Cell c
3.3900
Å
α angle
88.78
°
β angle
88.78
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AgH8
Fe
2.00 · 18.2%
Ag
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2066
eV/atom
Formation energy
0.1805
eV/atom
Corrected total energy
-43.7093
eV
Raw total energy
-43.7093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
5.1331
Total magnetisation
2.2085
μB

Additional Information

Prototype ID

AB2C8_147_spg12

Decomposition

H2 Ag FeH

Computed at

2024-10-15 10:48:00.944395

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: agm006648540).

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 agm006648540
data_agm006648540
_cell_length_a     4.62751
_cell_length_b     4.62751
_cell_length_c     3.39004
_cell_angle_alpha  88.77585
_cell_angle_beta   88.77585
_cell_angle_gamma  109.37998
_cell_volume       68.43370
_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 0.69001 0.30999 0.00000 1.00000
  Fe2 Fe 0.30999 0.69001 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  H1 H 0.05588 0.33870 0.97235 1.00000
  H2 H 0.33870 0.05588 0.97235 1.00000
  H3 H 0.49015 0.49015 0.23712 1.00000
  H4 H 0.28855 0.71145 0.50000 1.00000
  H5 H 0.71145 0.28855 0.50000 1.00000
  H6 H 0.50985 0.50985 0.76288 1.00000
  H7 H 0.66130 0.94412 0.02765 1.00000
  H8 H 0.94412 0.66130 0.02765 1.00000
Get direct link