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Er4RhAu3

Alexandria ALEX

Alex-ID: agm017293413 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Er4RhAu3
Alex-ID
agm017293413
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
181.87
ų
Cell a
3.6824
Å
Cell b
4.6132
Å
Cell c
10.7060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4RhAu3
Er
4.00 · 50.0%
Rh
1.00 · 12.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.9051
eV/atom
Corrected total energy
-42.6760
eV
Raw total energy
-42.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
4.4157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

ErRh ErAu

Computed at

2025-02-22 03:42:16

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: agm017293413).

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 agm017293413
data_agm017293413
_cell_length_a     3.68236
_cell_length_b     4.61322
_cell_length_c     10.70601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.86873
_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 0.00000 0.00000 0.34547 1.00000
  Er2 Er 0.50000 0.00000 0.87274 1.00000
  Er3 Er 0.50000 0.50000 0.13562 1.00000
  Er4 Er 0.00000 0.50000 0.64088 1.00000
  Rh1 Rh 0.00000 0.00000 0.08893 1.00000
  Au1 Au 0.50000 0.00000 0.59039 1.00000
  Au2 Au 0.50000 0.50000 0.41195 1.00000
  Au3 Au 0.00000 0.50000 0.91401 1.00000
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