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Er2SbRh3

Alexandria ALEX

Alex-ID: agm005686371 · Space group: R-3m (#166)

Basic Information

Formula
Er2SbRh3
Alex-ID
agm005686371
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.10
ų
Cell a
5.2520
Å
Cell b
5.2520
Å
Cell c
5.2520
Å
α angle
65.22
°
β angle
65.22
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2SbRh3
Er
2.00 · 33.3%
Sb
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.8609
eV/atom
Corrected total energy
-40.4680
eV
Raw total energy
-40.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6733
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ErSbRh Er2SbRh5 ErRh

Computed at

2023-08-24 13:48:26.409959

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: agm005686371).

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 agm005686371
data_agm005686371
_cell_length_a     5.25198
_cell_length_b     5.25198
_cell_length_c     5.25199
_cell_angle_alpha  65.22459
_cell_angle_beta   65.22459
_cell_angle_gamma  65.22459
_cell_volume       114.10046
_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 0.37163 0.37163 0.37163 1.00000
  Er2 Er 0.62837 0.62837 0.62837 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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