Navigation

HEAS Data Platform · Materials Science Database

ErBi5Rh3

Alexandria ALEX

Alex-ID: agm003564516 · Space group: C2/m (#12)

Basic Information

Formula
ErBi5Rh3
Alex-ID
agm003564516
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
496.98
ų
Cell a
7.5714
Å
Cell b
7.5714
Å
Cell c
9.7828
Å
α angle
72.80
°
β angle
72.80
°
γ angle
72.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBi5Rh3
Er
2.00 · 11.1%
Bi
10.00 · 55.6%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-95.1855
eV
Raw total energy
-95.1855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.6990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

ErBiRh Bi2Rh

Computed at

2022-03-25 05:11:47.823842

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: agm003564516).

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 agm003564516
data_agm003564516
_cell_length_a     7.57137
_cell_length_b     7.57137
_cell_length_c     9.78278
_cell_angle_alpha  72.79641
_cell_angle_beta   72.79641
_cell_angle_gamma  72.23513
_cell_volume       496.97818
_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 0.10041 0.10041 0.70417 1.00000
  Er2 Er 0.89959 0.89959 0.29583 1.00000
  Bi1 Bi 0.97549 0.37643 0.35731 1.00000
  Bi2 Bi 0.29915 0.70085 0.00000 1.00000
  Bi3 Bi 0.76862 0.76862 0.03261 1.00000
  Bi4 Bi 0.43340 0.43340 0.36738 1.00000
  Bi5 Bi 0.56660 0.56660 0.63262 1.00000
  Bi6 Bi 0.23138 0.23138 0.96739 1.00000
  Bi7 Bi 0.37643 0.97549 0.35731 1.00000
  Bi8 Bi 0.70085 0.29915 0.00000 1.00000
  Bi9 Bi 0.02451 0.62357 0.64269 1.00000
  Bi10 Bi 0.62357 0.02451 0.64269 1.00000
  Rh1 Rh 0.66593 0.66593 0.83660 1.00000
  Rh2 Rh 0.67136 0.67136 0.32767 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.50000 1.00000
  Rh5 Rh 0.33407 0.33407 0.16340 1.00000
  Rh6 Rh 0.32864 0.32864 0.67233 1.00000
Get direct link