Navigation

HEAS Data Platform · Materials Science Database

Al2FeAgH6

Alexandria ALEX

Alex-ID: agm007690510 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Al2FeAgH6
Alex-ID
agm007690510
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.26
ų
Cell a
7.4607
Å
Cell b
7.4607
Å
Cell c
7.4607
Å
α angle
31.94
°
β angle
31.94
°
γ angle
31.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2FeAgH6
Al
2.00 · 20.0%
Fe
1.00 · 10.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-37.8422
eV
Raw total energy
-37.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2322_spg1

Decomposition

Al2FeH6 Ag

Computed at

2024-02-08 05:38:25

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: agm007690510).

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 agm007690510
data_agm007690510
_cell_length_a     7.46073
_cell_length_b     7.46073
_cell_length_c     7.46073
_cell_angle_alpha  31.94121
_cell_angle_beta   31.94121
_cell_angle_gamma  31.94121
_cell_volume       103.26402
_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
  Al1 Al 0.12170 0.12170 0.12170 1.00000
  Al2 Al 0.87830 0.87830 0.87830 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87364 0.38707 0.38707 1.00000
  H2 H 0.38707 0.38707 0.87364 1.00000
  H3 H 0.61293 0.12636 0.61293 1.00000
  H4 H 0.12636 0.61293 0.61293 1.00000
  H5 H 0.61293 0.61293 0.12636 1.00000
  H6 H 0.38707 0.87364 0.38707 1.00000
Get direct link