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Sm(Er2Al)2

Alexandria ALEX

Alex-ID: agm003449486 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(Er2Al)2
Alex-ID
agm003449486
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.20
ų
Cell a
5.5982
Å
Cell b
5.5982
Å
Cell c
7.4881
Å
α angle
111.95
°
β angle
111.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Er2Al)2
Sm
1.00 · 14.3%
Er
4.00 · 57.1%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5464
eV/atom
Formation energy
0.2913
eV/atom
Corrected total energy
-28.4266
eV
Raw total energy
-28.4266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0940
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

Er2Al Sm

Computed at

2022-02-15 23:48:56.892163

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: agm003449486).

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 agm003449486
data_agm003449486
_cell_length_a     5.59818
_cell_length_b     5.59818
_cell_length_c     7.48813
_cell_angle_alpha  111.95040
_cell_angle_beta   111.95040
_cell_angle_gamma  90.00000
_cell_volume       199.20358
_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
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.25000 0.75000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.61559 0.61559 0.23117 1.00000
  Al2 Al 0.38441 0.38441 0.76883 1.00000
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