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ErRhAu

Alexandria ALEX

Alex-ID: agm005657180 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ErRhAu
Alex-ID
agm005657180
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
113.76
ų
Cell a
4.8538
Å
Cell b
5.6389
Å
Cell c
4.8132
Å
α angle
90.00
°
β angle
120.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErRhAu
Er
2.00 · 33.3%
Rh
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.7166
eV/atom
Corrected total energy
-34.6829
eV
Raw total energy
-34.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
3.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

ErRh2 ErAu2

Computed at

2023-06-18 07:26:03.693076

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: agm005657180).

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 agm005657180
data_agm005657180
_cell_length_a     4.85380
_cell_length_b     5.63887
_cell_length_c     4.81319
_cell_angle_alpha  90.00000
_cell_angle_beta   120.27945
_cell_angle_gamma  90.00000
_cell_volume       113.76479
_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 0.66496 0.75000 0.82992 1.00000
  Er2 Er 0.33504 0.25000 0.17008 1.00000
  Rh1 Rh 0.32925 0.75000 0.15850 1.00000
  Rh2 Rh 0.67075 0.25000 0.84150 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
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