Navigation

HEAS Data Platform · Materials Science Database

Sm2Er6Fe

Alexandria ALEX

Alex-ID: agm097918901 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm2Er6Fe
Alex-ID
agm097918901
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.10
ų
Cell a
5.1957
Å
Cell b
5.1957
Å
Cell c
10.0056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er6Fe
Sm
2.00 · 22.2%
Er
6.00 · 66.7%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-44.7817
eV
Raw total energy
-44.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
12.6311
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Er3Fe Sm SmEr2

Computed at

2025-04-06 21:04:45

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: agm097918901).

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 agm097918901
data_agm097918901
_cell_length_a     5.19565
_cell_length_b     5.19565
_cell_length_c     10.00555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.09796
_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 0.74860 1.00000
  Sm2 Sm 0.00000 0.00000 0.25140 1.00000
  Er1 Er 0.50000 0.50000 0.73883 1.00000
  Er2 Er 0.50000 0.50000 0.26117 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
  Er5 Er 0.50000 0.00000 0.00000 1.00000
  Er6 Er 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Get direct link