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Er3Sn3Ge2Pd9

Alexandria ALEX

Alex-ID: agm009397665 · Space group: P-62m (#189)

Basic Information

Formula
Er3Sn3Ge2Pd9
Alex-ID
agm009397665
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
316.71
ų
Cell a
9.8444
Å
Cell b
9.8444
Å
Cell c
3.7736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sn3Ge2Pd9
Er
3.00 · 17.6%
Sn
3.00 · 17.6%
Ge
2.00 · 11.8%
Pd
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.7354
eV/atom
Corrected total energy
-94.1684
eV
Raw total energy
-94.1684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

ErGePd2 Er8GePd24 ErSnPd2 SnPd

Computed at

2024-04-07 00:23:20

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: agm009397665).

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 agm009397665
data_agm009397665
_cell_length_a     9.84438
_cell_length_b     9.84438
_cell_length_c     3.77363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       316.71385
_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 0.40200 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.40200 0.00000 1.00000
  Er3 Er 0.59800 0.59800 0.00000 1.00000
  Sn1 Sn 0.76506 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.76506 0.00000 1.00000
  Sn3 Sn 0.23494 0.23494 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.81999 0.52529 0.50000 1.00000
  Pd2 Pd 0.47471 0.29470 0.50000 1.00000
  Pd3 Pd 0.70530 0.18001 0.50000 1.00000
  Pd4 Pd 0.29470 0.47471 0.50000 1.00000
  Pd5 Pd 0.18001 0.70530 0.50000 1.00000
  Pd6 Pd 0.52529 0.81999 0.50000 1.00000
  Pd7 Pd 0.17784 0.00000 0.50000 1.00000
  Pd8 Pd 0.00000 0.17784 0.50000 1.00000
  Pd9 Pd 0.82216 0.82216 0.50000 1.00000
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