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SmErIn

Alexandria ALEX

Alex-ID: agm005619084 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SmErIn
Alex-ID
agm005619084
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
182.34
ų
Cell a
4.6788
Å
Cell b
4.6788
Å
Cell c
8.3293
Å
α angle
89.98
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErIn
Sm
2.00 · 33.3%
Er
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-25.7677
eV
Raw total energy
-25.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.9450
Total magnetisation
1.9950
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Er2In Sm3ErIn2

Computed at

2023-06-19 09:59:37.198893

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: agm005619084).

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 agm005619084
data_agm005619084
_cell_length_a     4.67877
_cell_length_b     4.67877
_cell_length_c     8.32930
_cell_angle_alpha  89.98083
_cell_angle_beta   90.01916
_cell_angle_gamma  89.99914
_cell_volume       182.33596
_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 0.75028 0.24972 0.35106 1.00000
  Sm2 Sm 0.24972 0.75028 0.64894 1.00000
  Er1 Er 0.75002 0.75002 0.00000 1.00000
  Er2 Er 0.24998 0.24998 1.00000 1.00000
  In1 In 0.25024 0.74976 0.26372 1.00000
  In2 In 0.74976 0.25024 0.73628 1.00000
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