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ErRh3

Alexandria ALEX

Alex-ID: agm010202082 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ErRh3
Alex-ID
agm010202082
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
262.23
ų
Cell a
5.7352
Å
Cell b
5.7352
Å
Cell c
9.2058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErRh3
Er
4.00 · 25.0%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.5206
eV/atom
Corrected total energy
-114.7984
eV
Raw total energy
-114.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
15.3061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

ErRh3

Computed at

2024-04-23 19:53:18.426390

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: agm010202082).

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 agm010202082
data_agm010202082
_cell_length_a     5.73516
_cell_length_b     5.73516
_cell_length_c     9.20584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.23138
_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 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33333 0.66667 0.25000 1.00000
  Er4 Er 0.66667 0.33333 0.75000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.50000 0.00000 0.00000 1.00000
  Rh6 Rh 0.00000 0.50000 0.00000 1.00000
  Rh7 Rh 0.82799 0.65598 0.25000 1.00000
  Rh8 Rh 0.34402 0.17201 0.25000 1.00000
  Rh9 Rh 0.82799 0.17201 0.25000 1.00000
  Rh10 Rh 0.17201 0.34402 0.75000 1.00000
  Rh11 Rh 0.65598 0.82799 0.75000 1.00000
  Rh12 Rh 0.17201 0.82799 0.75000 1.00000
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