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Er(BRh)2

Alexandria ALEX

Alex-ID: agm002199737 · Space group: Fddd (#70)

Basic Information

Formula
Er(BRh)2
Alex-ID
agm002199737
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
143.26
ų
Cell a
5.5228
Å
Cell b
5.5229
Å
Cell c
5.9188
Å
α angle
107.53
°
β angle
107.53
°
γ angle
110.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(BRh)2
B
4.00 · 40.0%
Rh
4.00 · 40.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.6620
eV/atom
Corrected total energy
-71.8610
eV
Raw total energy
-71.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.9083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

ErB4Rh Er2B6Rh ErBRh3

Computed at

2023-03-24 07:40:16.198167

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: agm002199737).

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 agm002199737
data_agm002199737
_cell_length_a     5.52280
_cell_length_b     5.52290
_cell_length_c     5.91878
_cell_angle_alpha  107.53013
_cell_angle_beta   107.52929
_cell_angle_gamma  110.68525
_cell_volume       143.25893
_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
  B1 B 0.93745 0.06254 0.50001 1.00000
  B2 B 0.56222 0.43781 0.50001 1.00000
  B3 B 0.68778 0.31219 0.99999 1.00000
  B4 B 0.31255 0.68746 0.99999 1.00000
  Rh1 Rh 0.61557 0.11560 0.23106 1.00000
  Rh2 Rh 0.88441 0.38444 0.76895 1.00000
  Rh3 Rh 0.36559 0.36556 0.73105 1.00000
  Rh4 Rh 0.63443 0.63440 0.26894 1.00000
  Er1 Er 0.25021 0.74980 0.50001 1.00000
  Er2 Er 0.99979 0.00020 0.99999 1.00000
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