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Er5Sn3

Alexandria ALEX

Alex-ID: agm005534869 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Er5Sn3
Alex-ID
agm005534869
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
444.34
ų
Cell a
8.1060
Å
Cell b
8.1060
Å
Cell c
8.8647
Å
α angle
117.21
°
β angle
117.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sn3
Er
10.00 · 62.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.6352
eV/atom
Corrected total energy
-79.8086
eV
Raw total energy
-79.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.0630
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

A3B5_8_spg140

Decomposition

Er5Sn3

Computed at

2023-05-28 01:40:00.262048

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: agm005534869).

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 agm005534869
data_agm005534869
_cell_length_a     8.10604
_cell_length_b     8.10604
_cell_length_c     8.86473
_cell_angle_alpha  117.20703
_cell_angle_beta   117.20703
_cell_angle_gamma  90.00000
_cell_volume       444.34012
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50508 0.00508 0.69897 1.00000
  Er4 Er 0.19388 0.69388 0.69897 1.00000
  Er5 Er 0.69388 0.50508 0.69897 1.00000
  Er6 Er 0.00508 0.19388 0.69897 1.00000
  Er7 Er 0.49492 0.99492 0.30103 1.00000
  Er8 Er 0.80612 0.30612 0.30103 1.00000
  Er9 Er 0.30612 0.49492 0.30103 1.00000
  Er10 Er 0.99492 0.80612 0.30103 1.00000
  Sn1 Sn 0.75000 0.75000 0.50000 1.00000
  Sn2 Sn 0.25000 0.25000 0.50000 1.00000
  Sn3 Sn 0.14460 0.64460 0.00000 1.00000
  Sn4 Sn 0.85540 0.35540 1.00000 1.00000
  Sn5 Sn 0.35540 0.14460 0.00000 1.00000
  Sn6 Sn 0.64460 0.85540 1.00000 1.00000
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