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Er3(PdAu2)2

Alexandria ALEX

Alex-ID: agm005686729 · Space group: C2/c (#15)

Basic Information

Formula
Er3(PdAu2)2
Alex-ID
agm005686729
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.33
ų
Cell a
5.2092
Å
Cell b
8.6135
Å
Cell c
8.6135
Å
α angle
73.17
°
β angle
81.31
°
γ angle
81.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(PdAu2)2
Er
6.00 · 33.3%
Pd
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.8185
eV/atom
Corrected total energy
-89.0999
eV
Raw total energy
-89.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
7.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_860_spg15

Decomposition

Er3Pd5 ErAu2 Er2Pd5Au

Computed at

2023-06-27 20:45:29.632858

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: agm005686729).

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 agm005686729
data_agm005686729
_cell_length_a     5.20922
_cell_length_b     8.61350
_cell_length_c     8.61350
_cell_angle_alpha  73.16992
_cell_angle_beta   81.31380
_cell_angle_gamma  81.31379
_cell_volume       363.32899
_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 0.08345 0.96362 0.70519 1.00000
  Er2 Er 0.41655 0.29481 0.03638 1.00000
  Er3 Er 0.91655 0.03638 0.29481 1.00000
  Er4 Er 0.58345 0.70519 0.96362 1.00000
  Er5 Er 0.25000 0.38316 0.61684 1.00000
  Er6 Er 0.75000 0.61684 0.38316 1.00000
  Pd1 Pd 0.19010 0.73511 0.48599 1.00000
  Pd2 Pd 0.30990 0.51401 0.26488 1.00000
  Pd3 Pd 0.80990 0.26488 0.51401 1.00000
  Pd4 Pd 0.69010 0.48599 0.73512 1.00000
  Au1 Au 0.52800 0.07659 0.81162 1.00000
  Au2 Au 0.97200 0.18838 0.92341 1.00000
  Au3 Au 0.47200 0.92341 0.18838 1.00000
  Au4 Au 0.02800 0.81162 0.07659 1.00000
  Au5 Au 0.64224 0.84048 0.60343 1.00000
  Au6 Au 0.85776 0.39657 0.15952 1.00000
  Au7 Au 0.35776 0.15952 0.39657 1.00000
  Au8 Au 0.14224 0.60343 0.84048 1.00000
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