Navigation

HEAS Data Platform · Materials Science Database

Er4Si4SnPd2

Alexandria ALEX

Alex-ID: agm020070624 · Space group: C2/m (#12)

Basic Information

Formula
Er4Si4SnPd2
Alex-ID
agm020070624
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.88
ų
Cell a
8.0092
Å
Cell b
8.0092
Å
Cell c
7.0371
Å
α angle
72.20
°
β angle
107.80
°
γ angle
149.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Si4SnPd2
Er
4.00 · 36.4%
Si
4.00 · 36.4%
Sn
1.00 · 9.1%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.8741
eV/atom
Corrected total energy
-63.9468
eV
Raw total energy
-63.9468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
4.0448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Er3Si3Pd ErSnPd Er2Si3Pd ErSn2

Computed at

2025-02-12 23:28:52

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: agm020070624).

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 agm020070624
data_agm020070624
_cell_length_a     8.00919
_cell_length_b     8.00919
_cell_length_c     7.03711
_cell_angle_alpha  72.20472
_cell_angle_beta   107.79528
_cell_angle_gamma  149.56803
_cell_volume       216.87511
_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 0.65563 0.34437 0.92480 1.00000
  Er2 Er 0.34437 0.65563 0.07520 1.00000
  Er3 Er 0.58185 0.41815 0.37271 1.00000
  Er4 Er 0.41815 0.58185 0.62729 1.00000
  Si1 Si 0.93655 0.06345 0.35029 1.00000
  Si2 Si 0.06345 0.93655 0.64971 1.00000
  Si3 Si 0.80541 0.19459 0.75773 1.00000
  Si4 Si 0.19459 0.80541 0.24227 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78042 0.21958 0.37570 1.00000
  Pd2 Pd 0.21958 0.78042 0.62430 1.00000
Get direct link