Navigation

HEAS Data Platform · Materials Science Database

Er2AlB2Ru3Rh2

Alexandria ALEX

Alex-ID: agm010838441 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er2AlB2Ru3Rh2
Alex-ID
agm010838441
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
282.30
ų
Cell a
3.0928
Å
Cell b
9.5698
Å
Cell c
9.5379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2AlB2Ru3Rh2
Er
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-151.7920
eV
Raw total energy
-151.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
9.1245
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Er2AlB2Ru3Rh2

Computed at

2024-04-21 07:40:40.551506

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: agm010838441).

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 agm010838441
data_agm010838441
_cell_length_a     3.09282
_cell_length_b     9.56985
_cell_length_c     9.53785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.29967
_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 0.32458 0.32417 1.00000
  Er2 Er 0.50000 0.67542 0.67583 1.00000
  Er3 Er 0.50000 0.82458 0.17583 1.00000
  Er4 Er 0.50000 0.17542 0.82417 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.87244 0.88480 1.00000
  B2 B 0.50000 0.12756 0.11520 1.00000
  B3 B 0.50000 0.37244 0.61520 1.00000
  B4 B 0.50000 0.62756 0.38480 1.00000
  Ru1 Ru 0.00000 0.71608 0.93140 1.00000
  Ru2 Ru 0.00000 0.28392 0.06860 1.00000
  Ru3 Ru 0.00000 0.78392 0.43140 1.00000
  Ru4 Ru 0.00000 0.21608 0.56860 1.00000
  Ru5 Ru 0.00000 0.50000 0.50000 1.00000
  Ru6 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.42981 0.78276 1.00000
  Rh2 Rh 0.00000 0.57019 0.21724 1.00000
  Rh3 Rh 0.00000 0.92981 0.71724 1.00000
  Rh4 Rh 0.00000 0.07019 0.28276 1.00000
Get direct link