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Er3CdSn3

Alexandria ALEX

Alex-ID: agm003546409 · Space group: P6_3/m (#176)

Basic Information

Formula
Er3CdSn3
Alex-ID
agm003546409
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
442.97
ų
Cell a
6.1047
Å
Cell b
9.1536
Å
Cell c
9.1536
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3CdSn3
Er
6.00 · 42.9%
Cd
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-57.8615
eV
Raw total energy
-57.8615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_30_spg176

Decomposition

Er11Sn10 ErCd2Sn ErSn2

Computed at

2022-03-23 09:32:19.456166

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: agm003546409).

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 agm003546409
data_agm003546409
_cell_length_a     6.10466
_cell_length_b     9.15357
_cell_length_c     9.15357
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.96847
_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 0.75000 0.68099 0.64245 1.00000
  Er2 Er 0.75000 0.35755 0.03854 1.00000
  Er3 Er 0.75000 0.96146 0.31901 1.00000
  Er4 Er 0.25000 0.31901 0.35755 1.00000
  Er5 Er 0.25000 0.64245 0.96146 1.00000
  Er6 Er 0.25000 0.03854 0.68099 1.00000
  Cd1 Cd 0.25000 0.66667 0.33333 1.00000
  Cd2 Cd 0.75000 0.33333 0.66667 1.00000
  Sn1 Sn 0.25000 0.68995 0.65818 1.00000
  Sn2 Sn 0.25000 0.34182 0.03177 1.00000
  Sn3 Sn 0.25000 0.96823 0.31005 1.00000
  Sn4 Sn 0.75000 0.31005 0.34182 1.00000
  Sn5 Sn 0.75000 0.65818 0.96823 1.00000
  Sn6 Sn 0.75000 0.03177 0.68995 1.00000
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