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Er4Al(Ge2Pd)2

Alexandria ALEX

Alex-ID: agm020166097 · Space group: C2/m (#12)

Basic Information

Formula
Er4Al(Ge2Pd)2
Alex-ID
agm020166097
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.70
ų
Cell a
8.0526
Å
Cell b
8.0526
Å
Cell c
6.9867
Å
α angle
73.38
°
β angle
106.62
°
γ angle
149.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Al(Ge2Pd)2
Er
4.00 · 36.4%
Al
1.00 · 9.1%
Ge
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.8745
eV/atom
Corrected total energy
-60.4719
eV
Raw total energy
-60.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Er3Ge3Pd AlPd ErGe

Computed at

2025-03-24 14:13:07

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: agm020166097).

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 agm020166097
data_agm020166097
_cell_length_a     8.05260
_cell_length_b     8.05260
_cell_length_c     6.98665
_cell_angle_alpha  73.38261
_cell_angle_beta   106.61739
_cell_angle_gamma  149.48450
_cell_volume       219.70420
_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 0.65557 0.34443 0.92100 1.00000
  Er2 Er 0.34443 0.65557 0.07900 1.00000
  Er3 Er 0.58501 0.41499 0.37688 1.00000
  Er4 Er 0.41499 0.58501 0.62312 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.93960 0.06040 0.33248 1.00000
  Ge2 Ge 0.06040 0.93960 0.66752 1.00000
  Ge3 Ge 0.81585 0.18415 0.77214 1.00000
  Ge4 Ge 0.18415 0.81585 0.22786 1.00000
  Pd1 Pd 0.77977 0.22023 0.36877 1.00000
  Pd2 Pd 0.22023 0.77977 0.63123 1.00000
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