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Er4Bi2Rh

Alexandria ALEX

Alex-ID: agm003444516 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er4Bi2Rh
Alex-ID
agm003444516
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
416.98
ų
Cell a
4.3602
Å
Cell b
7.8607
Å
Cell c
12.1660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Bi2Rh
Er
8.00 · 57.1%
Bi
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.6911
eV/atom
Corrected total energy
-76.4045
eV
Raw total energy
-76.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2117
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_703_spg55

Decomposition

Er5Bi2Rh Er5Rh3 ErBi

Computed at

2022-02-19 03:12:54.596157

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: agm003444516).

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 agm003444516
data_agm003444516
_cell_length_a     4.36018
_cell_length_b     7.86070
_cell_length_c     12.16605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.97995
_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 0.62644 0.80269 1.00000
  Er2 Er 0.00000 0.37356 0.19731 1.00000
  Er3 Er 0.00000 0.12644 0.69731 1.00000
  Er4 Er 0.00000 0.87356 0.30269 1.00000
  Er5 Er 0.50000 0.78924 0.55865 1.00000
  Er6 Er 0.50000 0.21076 0.44135 1.00000
  Er7 Er 0.50000 0.71076 0.05865 1.00000
  Er8 Er 0.50000 0.28924 0.94135 1.00000
  Bi1 Bi 0.50000 0.91889 0.82986 1.00000
  Bi2 Bi 0.50000 0.08111 0.17014 1.00000
  Bi3 Bi 0.50000 0.41889 0.67014 1.00000
  Bi4 Bi 0.50000 0.58111 0.32986 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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