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Sm3(ErAl)4

Alexandria ALEX

Alex-ID: agm003379862 · Space group: Immm (#71)

Basic Information

Formula
Sm3(ErAl)4
Alex-ID
agm003379862
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.36
ų
Cell a
5.1293
Å
Cell b
6.9074
Å
Cell c
9.4561
Å
α angle
111.42
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ErAl)4
Sm
3.00 · 27.3%
Er
4.00 · 36.4%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-49.5133
eV
Raw total energy
-49.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.4699
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Er2Al Sm SmAl

Computed at

2022-02-09 01:16:58.073483

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: agm003379862).

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 agm003379862
data_agm003379862
_cell_length_a     5.12934
_cell_length_b     6.90744
_cell_length_c     9.45615
_cell_angle_alpha  111.42207
_cell_angle_beta   105.73671
_cell_angle_gamma  90.00000
_cell_volume       298.36073
_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 0.10413 0.10413 0.20826 1.00000
  Sm2 Sm 0.89587 0.89587 0.79174 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.32082 0.08963 0.64163 1.00000
  Er2 Er 0.67918 0.44800 0.35837 1.00000
  Er3 Er 0.67918 0.91037 0.35837 1.00000
  Er4 Er 0.32082 0.55200 0.64163 1.00000
  Al1 Al 0.17933 0.67933 0.35865 1.00000
  Al2 Al 0.82067 0.32067 0.64135 1.00000
  Al3 Al 0.50000 0.80291 0.00000 1.00000
  Al4 Al 0.50000 0.19709 0.00000 1.00000
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