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HEAS Data Platform · Materials Science Database

Er6Ag3Pd2Rh

Alexandria ALEX

Alex-ID: agm040146541 · Space group: C2/m (#12)

Basic Information

Formula
Er6Ag3Pd2Rh
Alex-ID
agm040146541
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.55
ų
Cell a
7.8227
Å
Cell b
7.8227
Å
Cell c
8.7202
Å
α angle
57.34
°
β angle
122.66
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ag3Pd2Rh
Er
6.00 · 50.0%
Ag
3.00 · 25.0%
Pd
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.6283
eV/atom
Corrected total energy
-61.2079
eV
Raw total energy
-61.2079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
9.7288
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Er4Ag3Pd Er2AgRh ErPd

Computed at

2025-02-06 11:10:55

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: agm040146541).

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 agm040146541
data_agm040146541
_cell_length_a     7.82269
_cell_length_b     7.82269
_cell_length_c     8.72021
_cell_angle_alpha  57.33547
_cell_angle_beta   122.66453
_cell_angle_gamma  143.08868
_cell_volume       263.55134
_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 0.42242 0.57758 0.76727 1.00000
  Er2 Er 0.24293 0.75707 0.23643 1.00000
  Er3 Er 0.57758 0.42242 0.23273 1.00000
  Er4 Er 0.08525 0.91475 0.76443 1.00000
  Er5 Er 0.75707 0.24293 0.76357 1.00000
  Er6 Er 0.91475 0.08525 0.23557 1.00000
  Ag1 Ag 0.16781 0.83219 0.50289 1.00000
  Ag2 Ag 0.83219 0.16781 0.49711 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.33168 0.66832 0.00099 1.00000
  Pd2 Pd 0.66832 0.33168 0.99901 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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