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SmEr3In4

Alexandria ALEX

Alex-ID: agm017131738 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
SmEr3In4
Alex-ID
agm017131738
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
211.93
ų
Cell a
3.7431
Å
Cell b
5.3194
Å
Cell c
10.6438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3In4
Sm
1.00 · 12.5%
Er
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4348
eV/atom
Corrected total energy
-32.9691
eV
Raw total energy
-32.9691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.5668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

SmErIn2 ErIn

Computed at

2024-07-21 11:46:34.075480

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: agm017131738).

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 agm017131738
data_agm017131738
_cell_length_a     3.74315
_cell_length_b     5.31942
_cell_length_c     10.64376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.93166
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.75076 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.24924 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.24462 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.50000 0.75538 1.00000
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