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Y8Er6Rh

Alexandria ALEX

Alex-ID: agm072804074 · Space group: R-3 (#148)

Basic Information

Formula
Y8Er6Rh
Alex-ID
agm072804074
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
467.22
ų
Cell a
8.0827
Å
Cell b
8.0827
Å
Cell c
8.0827
Å
α angle
72.49
°
β angle
72.49
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Er6Rh
Y
8.00 · 53.3%
Er
6.00 · 40.0%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.0635
eV/atom
Corrected total energy
-87.3862
eV
Raw total energy
-87.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

YEr5 Y5Er Er3Rh

Computed at

2024-10-08 12:47:36.857265

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: agm072804074).

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 agm072804074
data_agm072804074
_cell_length_a     8.08275
_cell_length_b     8.08275
_cell_length_c     8.08275
_cell_angle_alpha  72.48794
_cell_angle_beta   72.48794
_cell_angle_gamma  72.48794
_cell_volume       467.21697
_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
  Y1 Y 0.74767 0.74767 0.74767 1.00000
  Y2 Y 0.25233 0.25233 0.25233 1.00000
  Y3 Y 0.11911 0.66022 0.95550 1.00000
  Y4 Y 0.66022 0.95550 0.11911 1.00000
  Y5 Y 0.95550 0.11911 0.66022 1.00000
  Y6 Y 0.88089 0.33978 0.04450 1.00000
  Y7 Y 0.33978 0.04450 0.88089 1.00000
  Y8 Y 0.04450 0.88089 0.33978 1.00000
  Er1 Er 0.82010 0.54033 0.39363 1.00000
  Er2 Er 0.54033 0.39363 0.82010 1.00000
  Er3 Er 0.39363 0.82010 0.54033 1.00000
  Er4 Er 0.17990 0.45967 0.60637 1.00000
  Er5 Er 0.45967 0.60637 0.17990 1.00000
  Er6 Er 0.60637 0.17990 0.45967 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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