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Er4RuRh3

Alexandria ALEX

Alex-ID: agm047308749 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er4RuRh3
Alex-ID
agm047308749
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
155.52
ų
Cell a
3.3939
Å
Cell b
3.3939
Å
Cell c
13.5013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4RuRh3
Er
4.00 · 50.0%
Ru
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.8195
eV/atom
Corrected total energy
-56.1375
eV
Raw total energy
-56.1375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Er5RuRh4 Er3RuRh2

Computed at

2024-10-02 02:47:07.565626

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: agm047308749).

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 agm047308749
data_agm047308749
_cell_length_a     3.39391
_cell_length_b     3.39391
_cell_length_c     13.50131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.51654
_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 0.50000 0.50000 0.87807 1.00000
  Er2 Er 0.50000 0.50000 0.12193 1.00000
  Er3 Er 0.50000 0.50000 0.37432 1.00000
  Er4 Er 0.50000 0.50000 0.62568 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.25238 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.74762 1.00000
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