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Er(Ge2Pd3)2

Alexandria ALEX

Alex-ID: agm003661263 · Space group: P-6m2 (#187)

Basic Information

Formula
Er(Ge2Pd3)2
Alex-ID
agm003661263
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
183.16
ų
Cell a
3.8581
Å
Cell b
7.4039
Å
Cell c
7.4039
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Ge2Pd3)2
Er
1.00 · 9.1%
Ge
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6618
eV/atom
Corrected total energy
-61.4689
eV
Raw total energy
-61.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Er(Ge2Pd3)2

Computed at

2022-04-08 11:05:54.984833

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: agm003661263).

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 agm003661263
data_agm003661263
_cell_length_a     3.85812
_cell_length_b     7.40390
_cell_length_c     7.40390
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.15890
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.81087 0.62174 1.00000
  Ge2 Ge 0.50000 0.37826 0.18913 1.00000
  Ge3 Ge 0.50000 0.81087 0.18913 1.00000
  Ge4 Ge 0.00000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.53541 0.07082 1.00000
  Pd2 Pd 0.50000 0.60532 0.80266 1.00000
  Pd3 Pd 0.00000 0.53541 0.46459 1.00000
  Pd4 Pd 0.00000 0.92918 0.46459 1.00000
  Pd5 Pd 0.50000 0.19734 0.80266 1.00000
  Pd6 Pd 0.50000 0.19734 0.39469 1.00000
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