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SmY2ErIn2

Alexandria ALEX

Alex-ID: agm047447899 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
SmY2ErIn2
Alex-ID
agm047447899
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
346.65
ų
Cell a
5.1993
Å
Cell b
6.7493
Å
Cell c
9.8783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2ErIn2
Sm
2.00 · 16.7%
Y
4.00 · 33.3%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.3614
eV/atom
Corrected total energy
-59.8407
eV
Raw total energy
-59.8407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
12.0644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Sm3ErIn2 SmY3In2 Er2In

Computed at

2024-11-01 11:32:43.156140

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: agm047447899).

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 agm047447899
data_agm047447899
_cell_length_a     5.19934
_cell_length_b     6.74928
_cell_length_c     9.87831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.64826
_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 0.19640 0.67695 1.00000
  Sm2 Sm 0.50000 0.69640 0.32305 1.00000
  Y1 Y 0.50000 0.04215 0.03492 1.00000
  Y2 Y 0.00000 0.31898 0.18246 1.00000
  Y3 Y 0.50000 0.54215 0.96508 1.00000
  Y4 Y 0.00000 0.81898 0.81754 1.00000
  Er1 Er 0.00000 0.97578 0.46290 1.00000
  Er2 Er 0.00000 0.47578 0.53710 1.00000
  In1 In 0.00000 0.29720 0.86076 1.00000
  In2 In 0.50000 0.21509 0.35323 1.00000
  In3 In 0.00000 0.79720 0.13924 1.00000
  In4 In 0.50000 0.71509 0.64677 1.00000
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