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Er2AlB2Ru2Rh3

Alexandria ALEX

Alex-ID: agm010773670 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er2AlB2Ru2Rh3
Alex-ID
agm010773670
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
282.83
ų
Cell a
3.1081
Å
Cell b
9.5773
Å
Cell c
9.5015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2AlB2Ru2Rh3
Er
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ru
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.7710
eV/atom
Corrected total energy
-149.0843
eV
Raw total energy
-149.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.3239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Er2AlB2Ru3Rh2 Er2AlB2RuRh4

Computed at

2024-04-21 07:40:55.119353

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: agm010773670).

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 agm010773670
data_agm010773670
_cell_length_a     3.10810
_cell_length_b     9.57733
_cell_length_c     9.50150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.83392
_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 0.17604 0.67698 1.00000
  Er2 Er 0.00000 0.82396 0.32302 1.00000
  Er3 Er 0.00000 0.32396 0.17698 1.00000
  Er4 Er 0.00000 0.67604 0.82302 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.62939 0.11807 1.00000
  B2 B 0.00000 0.37061 0.88193 1.00000
  B3 B 0.00000 0.87061 0.61807 1.00000
  B4 B 0.00000 0.12939 0.38193 1.00000
  Ru1 Ru 0.50000 0.71779 0.56815 1.00000
  Ru2 Ru 0.50000 0.28221 0.43185 1.00000
  Ru3 Ru 0.50000 0.78221 0.06815 1.00000
  Ru4 Ru 0.50000 0.21779 0.93185 1.00000
  Rh1 Rh 0.50000 0.56897 0.28186 1.00000
  Rh2 Rh 0.50000 0.43103 0.71814 1.00000
  Rh3 Rh 0.50000 0.06897 0.21814 1.00000
  Rh4 Rh 0.50000 0.93103 0.78186 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.50000 0.00000 1.00000
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