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Er6In5Sn

Alexandria ALEX

Alex-ID: agm006089102 · Space group: Immm (#71)

Basic Information

Formula
Er6In5Sn
Alex-ID
agm006089102
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
310.72
ų
Cell a
4.9227
Å
Cell b
8.8528
Å
Cell c
8.8528
Å
α angle
111.91
°
β angle
106.14
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6In5Sn
In
5.00 · 41.7%
Sn
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.4570
eV/atom
Corrected total energy
-50.7119
eV
Raw total energy
-50.7119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9235
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Er3In5 Er5Sn3 ErIn

Computed at

2023-08-28 15:45:41.438885

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: agm006089102).

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 agm006089102
data_agm006089102
_cell_length_a     4.92269
_cell_length_b     8.85276
_cell_length_c     8.85276
_cell_angle_alpha  111.90505
_cell_angle_beta   106.13750
_cell_angle_gamma  106.13755
_cell_volume       310.72247
_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
  In1 In 0.50000 0.17168 0.82831 1.00000
  In2 In 1.00000 0.33433 0.66567 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.00000 0.66567 0.33433 1.00000
  In5 In 0.50000 0.82832 0.17169 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24788 0.08213 0.41394 1.00000
  Er2 Er 0.75212 0.58606 0.91787 1.00000
  Er3 Er 0.74621 0.24644 0.24644 1.00000
  Er4 Er 0.25379 0.75356 0.75356 1.00000
  Er5 Er 0.24788 0.41394 0.08213 1.00000
  Er6 Er 0.75212 0.91787 0.58606 1.00000
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