Navigation

HEAS Data Platform · Materials Science Database

SmAl2(FeGe)4

Alexandria ALEX

Alex-ID: agm020072116 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
SmAl2(FeGe)4
Alex-ID
agm020072116
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
174.01
ų
Cell a
6.1988
Å
Cell b
6.1988
Å
Cell c
6.1988
Å
α angle
117.61
°
β angle
117.61
°
γ angle
94.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl2(FeGe)4
Sm
1.00 · 9.1%
Al
2.00 · 18.2%
Fe
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.3094
eV/atom
Corrected total energy
-67.9385
eV
Raw total energy
-67.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.1490
Total magnetisation
3.0179
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

SmFeGe3 Sm(Fe2Ge3)2 Al5Fe6Ge

Computed at

2024-12-10 10:55:26

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: agm020072116).

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 agm020072116
data_agm020072116
_cell_length_a     6.19881
_cell_length_b     6.19881
_cell_length_c     6.19881
_cell_angle_alpha  117.61018
_cell_angle_beta   117.61018
_cell_angle_gamma  94.19167
_cell_volume       174.00659
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.43631 0.74097 0.00000 1.00000
  Fe2 Fe 0.74097 0.43631 0.00000 1.00000
  Fe3 Fe 0.56369 0.56369 0.30466 1.00000
  Fe4 Fe 0.25903 0.25903 0.69534 1.00000
  Ge1 Ge 0.50521 0.50521 0.61462 1.00000
  Ge2 Ge 0.89059 0.89059 0.38538 1.00000
  Ge3 Ge 0.49479 0.10941 0.00000 1.00000
  Ge4 Ge 0.10941 0.49479 0.00000 1.00000
Get direct link