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Er3Ge7Pd4

Alexandria ALEX

Alex-ID: agm008544404 · Space group: C2/m (#12)

Basic Information

Formula
Er3Ge7Pd4
Alex-ID
agm008544404
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.11
ų
Cell a
8.3085
Å
Cell b
8.3085
Å
Cell c
9.8693
Å
α angle
52.59
°
β angle
52.59
°
γ angle
29.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ge7Pd4
Er
3.00 · 21.4%
Ge
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.6716
eV/atom
Corrected total energy
-76.1844
eV
Raw total energy
-76.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

Er3(GePd)4 Ge

Computed at

2024-05-09 18:26:27.607405

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: agm008544404).

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 agm008544404
data_agm008544404
_cell_length_a     8.30849
_cell_length_b     8.30849
_cell_length_c     9.86929
_cell_angle_alpha  52.58640
_cell_angle_beta   52.58640
_cell_angle_gamma  29.51378
_cell_volume       261.10892
_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 0.67526 0.67526 0.81531 1.00000
  Er2 Er 0.32474 0.32474 0.18469 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67493 0.67493 0.22419 1.00000
  Ge2 Ge 0.47514 0.47514 0.80251 1.00000
  Ge3 Ge 0.15637 0.15637 0.61759 1.00000
  Ge4 Ge 0.32507 0.32507 0.77581 1.00000
  Ge5 Ge 0.84363 0.84363 0.38241 1.00000
  Ge6 Ge 0.00000 0.00000 0.00000 1.00000
  Ge7 Ge 0.52486 0.52486 0.19749 1.00000
  Pd1 Pd 0.35251 0.35251 0.50125 1.00000
  Pd2 Pd 0.64749 0.64749 0.49875 1.00000
  Pd3 Pd 0.15368 0.15368 0.08992 1.00000
  Pd4 Pd 0.84632 0.84632 0.91008 1.00000
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