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Er4SnPd2

Alexandria ALEX

Alex-ID: agm003458583 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4SnPd2
Alex-ID
agm003458583
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.52
ų
Cell a
4.6765
Å
Cell b
4.6765
Å
Cell c
10.2114
Å
α angle
76.76
°
β angle
76.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4SnPd2
Er
4.00 · 57.1%
Sn
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
-0.6065
eV/atom
Corrected total energy
-36.8856
eV
Raw total energy
-36.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
5.3545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Er2Pd Er5Sn3 ErPd

Computed at

2022-02-18 17:43:46.410408

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: agm003458583).

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 agm003458583
data_agm003458583
_cell_length_a     4.67648
_cell_length_b     4.67648
_cell_length_c     10.21141
_cell_angle_alpha  76.76279
_cell_angle_beta   76.76279
_cell_angle_gamma  60.00000
_cell_volume       186.51635
_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 0.70157 0.70157 0.89529 1.00000
  Er2 Er 0.88447 0.88447 0.34659 1.00000
  Er3 Er 0.29843 0.29843 0.10471 1.00000
  Er4 Er 0.11553 0.11553 0.65341 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.60000 0.60000 0.20000 1.00000
  Pd2 Pd 0.40000 0.40000 0.80000 1.00000
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