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Er6BiRh2

Alexandria ALEX

Alex-ID: agm005705852 · Space group: Immm (#71)

Basic Information

Formula
Er6BiRh2
Alex-ID
agm005705852
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.40
ų
Cell a
8.5044
Å
Cell b
8.5044
Å
Cell c
8.5044
Å
α angle
104.42
°
β angle
110.56
°
γ angle
113.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6BiRh2
Er
12.00 · 66.7%
Bi
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.6322
eV/atom
Corrected total energy
-103.3024
eV
Raw total energy
-103.3024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
16.5289
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Er5Bi2Rh Er7Rh3

Computed at

2023-07-09 07:00:21.693343

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: agm005705852).

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 agm005705852
data_agm005705852
_cell_length_a     8.50440
_cell_length_b     8.50440
_cell_length_c     8.50440
_cell_angle_alpha  104.41630
_cell_angle_beta   110.56381
_cell_angle_gamma  113.56469
_cell_volume       470.40160
_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 0.52622 0.70657 0.81965 1.00000
  Er2 Er 0.47378 0.29343 0.18035 1.00000
  Er3 Er 0.11307 0.29343 0.81965 1.00000
  Er4 Er 0.88693 0.70657 0.18035 1.00000
  Er5 Er 0.79089 0.76511 0.55600 1.00000
  Er6 Er 0.20911 0.23489 0.44400 1.00000
  Er7 Er 0.20911 0.76511 0.97422 1.00000
  Er8 Er 0.79089 0.23489 0.02578 1.00000
  Er9 Er 0.69004 0.35929 0.66925 1.00000
  Er10 Er 0.30996 0.64071 0.33075 1.00000
  Er11 Er 0.30996 0.97921 0.66925 1.00000
  Er12 Er 0.69004 0.02079 0.33075 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.36544 0.86544 1.00000
  Rh2 Rh 0.50000 0.63456 0.13456 1.00000
  Rh3 Rh 0.66208 1.00000 0.66208 1.00000
  Rh4 Rh 0.33792 0.00000 0.33792 1.00000
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