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Er3In3Sn4

Alexandria ALEX

Alex-ID: agm005686397 · Space group: Amm2 (#38)

Basic Information

Formula
Er3In3Sn4
Alex-ID
agm005686397
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
273.03
ų
Cell a
4.4367
Å
Cell b
7.8448
Å
Cell c
7.8448
Å
α angle
89.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In3Sn4
Er
3.00 · 30.0%
In
3.00 · 30.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-0.3053
eV/atom
Corrected total energy
-41.0620
eV
Raw total energy
-41.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
5.1856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

ErIn3 ErSn2

Computed at

2023-06-29 08:46:25.312188

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: agm005686397).

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 agm005686397
data_agm005686397
_cell_length_a     4.43667
_cell_length_b     7.84475
_cell_length_c     7.84475
_cell_angle_alpha  89.59827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.02647
_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
  Er1 Er 0.50000 0.83655 0.16345 1.00000
  Er2 Er 0.50000 0.33130 0.32851 1.00000
  Er3 Er 0.50000 0.67149 0.66870 1.00000
  In1 In 0.00000 0.49684 0.00345 1.00000
  In2 In 0.00000 0.99655 0.50316 1.00000
  In3 In 0.50000 0.17105 0.82895 1.00000
  Sn1 Sn 0.00000 0.63979 0.36021 1.00000
  Sn2 Sn 0.00000 0.37295 0.62705 1.00000
  Sn3 Sn 0.00000 0.85636 0.87288 1.00000
  Sn4 Sn 0.00000 0.12712 0.14364 1.00000
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