Navigation

HEAS Data Platform · Materials Science Database

Er3Sn5

Alexandria ALEX

Alex-ID: agm005535477 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Er3Sn5
Alex-ID
agm005535477
Elements
2
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
832.43
ų
Cell a
6.3340
Å
Cell b
10.2723
Å
Cell c
12.7938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sn5
Er
12.00 · 37.5%
Sn
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.5136
eV/atom
Corrected total energy
-151.2477
eV
Raw total energy
-151.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
16.0609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_2_spg62

Decomposition

Er11Sn10 ErSn2

Computed at

2023-05-28 02:53:02.913217

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: agm005535477).

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 agm005535477
data_agm005535477
_cell_length_a     6.33401
_cell_length_b     10.27228
_cell_length_c     12.79382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.42621
_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 0.62920 0.25000 0.04521 1.00000
  Er2 Er 0.87080 0.25000 0.54521 1.00000
  Er3 Er 0.37080 0.75000 0.95479 1.00000
  Er4 Er 0.12920 0.75000 0.45479 1.00000
  Er5 Er 0.11702 0.50779 0.14895 1.00000
  Er6 Er 0.38298 0.99221 0.64895 1.00000
  Er7 Er 0.88298 0.00779 0.85105 1.00000
  Er8 Er 0.61702 0.49221 0.35105 1.00000
  Er9 Er 0.88298 0.49221 0.85105 1.00000
  Er10 Er 0.61702 0.00779 0.35105 1.00000
  Er11 Er 0.11702 0.99221 0.14895 1.00000
  Er12 Er 0.38298 0.50779 0.64895 1.00000
  Sn1 Sn 0.39826 0.25000 0.50023 1.00000
  Sn2 Sn 0.10174 0.25000 0.00023 1.00000
  Sn3 Sn 0.60174 0.75000 0.49977 1.00000
  Sn4 Sn 0.89826 0.75000 0.99977 1.00000
  Sn5 Sn 0.35392 0.25000 0.24455 1.00000
  Sn6 Sn 0.14608 0.25000 0.74455 1.00000
  Sn7 Sn 0.64608 0.75000 0.75545 1.00000
  Sn8 Sn 0.85392 0.75000 0.25545 1.00000
  Sn9 Sn 0.87792 0.25000 0.26173 1.00000
  Sn10 Sn 0.62208 0.25000 0.76173 1.00000
  Sn11 Sn 0.12208 0.75000 0.73827 1.00000
  Sn12 Sn 0.37792 0.75000 0.23827 1.00000
  Sn13 Sn 0.12250 0.45642 0.40361 1.00000
  Sn14 Sn 0.37750 0.04358 0.90361 1.00000
  Sn15 Sn 0.87750 0.95642 0.59639 1.00000
  Sn16 Sn 0.62250 0.54358 0.09639 1.00000
  Sn17 Sn 0.87750 0.54358 0.59639 1.00000
  Sn18 Sn 0.62250 0.95642 0.09639 1.00000
  Sn19 Sn 0.12250 0.04358 0.40361 1.00000
  Sn20 Sn 0.37750 0.45642 0.90361 1.00000
Get direct link