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Er12SnPd6

Alexandria ALEX

Alex-ID: agm006128752 · Space group: Im-3 (#204)

Basic Information

Formula
Er12SnPd6
Alex-ID
agm006128752
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
480.72
ų
Cell a
8.5475
Å
Cell b
8.5475
Å
Cell c
8.5475
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12SnPd6
Er
12.00 · 63.2%
Sn
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.6691
eV/atom
Corrected total energy
-102.6267
eV
Raw total energy
-102.6267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
19.3167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Er2Pd Er5Sn3 ErPd

Computed at

2023-08-26 05:28:35.202421

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: agm006128752).

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 agm006128752
data_agm006128752
_cell_length_a     8.54749
_cell_length_b     8.54749
_cell_length_c     8.54749
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       480.72143
_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 0.29669 0.11266 0.81596 1.00000
  Er2 Er 0.29669 0.48073 0.18404 1.00000
  Er3 Er 0.70331 0.51927 0.81596 1.00000
  Er4 Er 0.70331 0.88734 0.18404 1.00000
  Er5 Er 0.11266 0.81596 0.29669 1.00000
  Er6 Er 0.48073 0.18404 0.29669 1.00000
  Er7 Er 0.51927 0.81596 0.70331 1.00000
  Er8 Er 0.88734 0.18404 0.70331 1.00000
  Er9 Er 0.81596 0.29669 0.11266 1.00000
  Er10 Er 0.18404 0.29669 0.48073 1.00000
  Er11 Er 0.81596 0.70331 0.51927 1.00000
  Er12 Er 0.18404 0.70331 0.88734 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.36245 0.50000 0.86245 1.00000
  Pd2 Pd 0.63755 0.50000 0.13755 1.00000
  Pd3 Pd 0.50000 0.86245 0.36245 1.00000
  Pd4 Pd 0.50000 0.13755 0.63755 1.00000
  Pd5 Pd 0.86245 0.36245 0.50000 1.00000
  Pd6 Pd 0.13755 0.63755 0.50000 1.00000
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