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Er6Ag5Pd

Alexandria ALEX

Alex-ID: agm063324910 · Space group: Immm (#71)

Basic Information

Formula
Er6Ag5Pd
Alex-ID
agm063324910
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.02
ų
Cell a
8.7882
Å
Cell b
8.7882
Å
Cell c
8.7882
Å
α angle
146.51
°
β angle
131.95
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ag5Pd
Er
6.00 · 50.0%
Ag
5.00 · 41.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.4288
eV/atom
Corrected total energy
-51.9716
eV
Raw total energy
-51.9716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Er4Ag3Pd ErAg

Computed at

2024-11-08 15:36:53.785313

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: agm063324910).

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 agm063324910
data_agm063324910
_cell_length_a     8.78822
_cell_length_b     8.78822
_cell_length_c     8.78822
_cell_angle_alpha  146.50916
_cell_angle_beta   131.95327
_cell_angle_gamma  59.83457
_cell_volume       276.01899
_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 0.09169 0.83727 0.25442 1.00000
  Er2 Er 0.58285 0.83727 0.74558 1.00000
  Er3 Er 0.25823 0.50000 0.75823 1.00000
  Er4 Er 0.74177 0.50000 0.24177 1.00000
  Er5 Er 0.41715 0.16273 0.25442 1.00000
  Er6 Er 0.90831 0.16273 0.74558 1.00000
  Ag1 Ag 0.67280 0.67280 0.00000 1.00000
  Ag2 Ag 0.83310 0.33310 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.16690 0.66690 0.50000 1.00000
  Ag5 Ag 0.32720 0.32720 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
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