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SmEr2In3

Alexandria ALEX

Alex-ID: agm017160713 · Space group: Cmmm (#65)

Basic Information

Formula
SmEr2In3
Alex-ID
agm017160713
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.59
ų
Cell a
8.2549
Å
Cell b
8.2549
Å
Cell c
7.8265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2In3
Sm
2.00 · 16.7%
Er
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-49.5654
eV
Raw total energy
-49.5654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
7.4196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

SmErIn2 ErIn

Computed at

2024-11-15 01:19:38.667449

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: agm017160713).

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 agm017160713
data_agm017160713
_cell_length_a     8.25495
_cell_length_b     8.25495
_cell_length_c     7.82653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05103
_cell_volume       320.58776
_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 0.33474 0.66526 0.00000 1.00000
  Sm2 Sm 0.66526 0.33474 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.33161 0.66839 0.50000 1.00000
  Er4 Er 0.66839 0.33161 0.50000 1.00000
  In1 In 0.83530 0.16470 0.74436 1.00000
  In2 In 0.50000 0.50000 0.25693 1.00000
  In3 In 0.16470 0.83530 0.25564 1.00000
  In4 In 0.83530 0.16470 0.25564 1.00000
  In5 In 0.16470 0.83530 0.74436 1.00000
  In6 In 0.50000 0.50000 0.74307 1.00000
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