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Yb2Ge6Pd

Alexandria ALEX

Alex-ID: agm005286993 · Space group: Amm2 (#38)

Basic Information

Formula
Yb2Ge6Pd
Alex-ID
agm005286993
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
185.43
ų
Cell a
11.3189
Å
Cell b
11.3189
Å
Cell c
4.1839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Ge6Pd
Yb
2.00 · 22.2%
Ge
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.4189
eV/atom
Corrected total energy
-39.7189
eV
Raw total energy
-39.7189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
29.0147
Total magnetisation
-0.1150
μB

Additional Information

Prototype ID

AB2C6_4363_spg38

Decomposition

Yb2Ge3Pd Ge

Computed at

2024-10-19 17:49:20

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: agm005286993).

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 agm005286993
data_agm005286993
_cell_length_a     11.31894
_cell_length_b     11.31894
_cell_length_c     4.18391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.76194
_cell_volume       185.42639
_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
  Yb1 Yb 0.00354 0.99646 0.00000 1.00000
  Yb2 Yb 0.34367 0.65633 0.00000 1.00000
  Ge1 Ge 0.71968 0.28032 0.00000 1.00000
  Ge2 Ge 0.60726 0.39274 0.00000 1.00000
  Ge3 Ge 0.46463 0.53537 0.50000 1.00000
  Ge4 Ge 0.89560 0.10440 0.50000 1.00000
  Ge5 Ge 0.10337 0.89663 0.50000 1.00000
  Ge6 Ge 0.21583 0.78417 0.50000 1.00000
  Pd1 Pd 0.78442 0.21558 0.50000 1.00000
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