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Er2SnPd8

Alexandria ALEX

Alex-ID: agm003528902 · Space group: Immm (#71)

Basic Information

Formula
Er2SnPd8
Alex-ID
agm003528902
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.80
ų
Cell a
4.6661
Å
Cell b
5.9784
Å
Cell c
8.1084
Å
α angle
111.72
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2SnPd8
Er
2.00 · 18.2%
Sn
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.6735
eV/atom
Corrected total energy
-62.0798
eV
Raw total energy
-62.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
3.6942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Er4SnPd15 SnPd

Computed at

2022-03-17 03:37:41.757322

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: agm003528902).

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 agm003528902
data_agm003528902
_cell_length_a     4.66607
_cell_length_b     5.97843
_cell_length_c     8.10840
_cell_angle_alpha  111.71615
_cell_angle_beta   106.72213
_cell_angle_gamma  90.00000
_cell_volume       199.80454
_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 0.81111 0.31119 0.62223 1.00000
  Er2 Er 0.18889 0.68881 0.37777 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.35790 0.59441 0.71580 1.00000
  Pd2 Pd 0.64173 0.87809 0.28347 1.00000
  Pd3 Pd 0.82004 0.82036 0.64008 1.00000
  Pd4 Pd 0.00011 0.25701 0.00022 1.00000
  Pd5 Pd 0.17996 0.17964 0.35992 1.00000
  Pd6 Pd 0.35827 0.12191 0.71653 1.00000
  Pd7 Pd 0.64210 0.40559 0.28420 1.00000
  Pd8 Pd 0.99989 0.74299 0.99979 1.00000
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