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Er6AgRh2Au3

Alexandria ALEX

Alex-ID: agm034011945 · Space group: P2/m (#10)

Basic Information

Formula
Er6AgRh2Au3
Alex-ID
agm034011945
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
261.21
ų
Cell a
7.8356
Å
Cell b
3.5243
Å
Cell c
9.9601
Å
α angle
90.00
°
β angle
108.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6AgRh2Au3
Er
6.00 · 50.0%
Ag
1.00 · 8.3%
Rh
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.8036
eV/atom
Corrected total energy
-64.4066
eV
Raw total energy
-64.4066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.7473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

Er2AgRh Er5AgRh4 ErAu

Computed at

2025-03-07 07:47:48

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: agm034011945).

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 agm034011945
data_agm034011945
_cell_length_a     7.83560
_cell_length_b     3.52430
_cell_length_c     9.96013
_cell_angle_alpha  90.00000
_cell_angle_beta   108.25264
_cell_angle_gamma  90.00000
_cell_volume       261.20976
_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 0.65634 0.00000 0.90482 1.00000
  Er2 Er 0.34309 0.00000 0.57978 1.00000
  Er3 Er 0.34366 0.00000 0.09518 1.00000
  Er4 Er 0.01698 0.00000 0.25819 1.00000
  Er5 Er 0.98302 0.00000 0.74181 1.00000
  Er6 Er 0.65691 0.00000 0.42022 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.66231 0.50000 0.66475 1.00000
  Rh2 Rh 0.33769 0.50000 0.33525 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.67922 0.50000 0.16641 1.00000
  Au3 Au 0.32078 0.50000 0.83359 1.00000
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