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Er(SnPd)2

Alexandria ALEX

Alex-ID: agm002234166 · Space group: C2/m (#12)

Basic Information

Formula
Er(SnPd)2
Alex-ID
agm002234166
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.61
ų
Cell a
4.7150
Å
Cell b
4.7149
Å
Cell c
6.2116
Å
α angle
112.00
°
β angle
112.01
°
γ angle
98.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(SnPd)2
Sn
2.00 · 40.0%
Pd
2.00 · 40.0%
Er
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.6347
eV/atom
Corrected total energy
-26.1277
eV
Raw total energy
-26.1277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_15_spg69

Decomposition

SnPd ErSnPd

Computed at

2018-06-26 10:39:34

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: agm002234166).

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 agm002234166
data_agm002234166
_cell_length_a     4.71501
_cell_length_b     4.71490
_cell_length_c     6.21158
_cell_angle_alpha  112.00299
_cell_angle_beta   112.00760
_cell_angle_gamma  98.76072
_cell_volume       111.60813
_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
  Sn1 Sn 0.68014 0.68017 0.27600 1.00000
  Sn2 Sn 0.31986 0.31983 0.72400 1.00000
  Pd1 Pd 0.70250 0.29753 0.50002 1.00000
  Pd2 Pd 0.29750 0.70247 0.49998 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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