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SmFe2AgH6

Alexandria ALEX

Alex-ID: agm007693847 · Space group: C2/m (#12)

Basic Information

Formula
SmFe2AgH6
Alex-ID
agm007693847
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.75
ų
Cell a
3.6527
Å
Cell b
5.8766
Å
Cell c
5.1083
Å
α angle
110.80
°
β angle
110.88
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe2AgH6
Sm
1.00 · 10.0%
Fe
2.00 · 20.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-45.3370
eV
Raw total energy
-45.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.8282
Total magnetisation
3.2026
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

FeH SmFeH5 Ag

Computed at

2024-05-29 07:28:35.434167

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: agm007693847).

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 agm007693847
data_agm007693847
_cell_length_a     3.65271
_cell_length_b     5.87659
_cell_length_c     5.10832
_cell_angle_alpha  110.79659
_cell_angle_beta   110.88396
_cell_angle_gamma  90.03595
_cell_volume       94.75295
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.74843 0.13366 0.49586 1.00000
  Fe2 Fe 0.25157 0.86634 0.50414 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83988 0.43007 0.67929 1.00000
  H2 H 0.60695 0.20661 0.20895 1.00000
  H3 H 0.73240 0.84063 0.46563 1.00000
  H4 H 0.16012 0.56993 0.32071 1.00000
  H5 H 0.39305 0.79339 0.79105 1.00000
  H6 H 0.26760 0.15937 0.53437 1.00000
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