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Dy2BeRh3

Alexandria ALEX

Alex-ID: agm005694295 · Space group: R-3m (#166)

Basic Information

Formula
Dy2BeRh3
Alex-ID
agm005694295
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.98
ų
Cell a
4.9686
Å
Cell b
4.9686
Å
Cell c
4.9686
Å
α angle
67.72
°
β angle
67.72
°
γ angle
67.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2BeRh3
Dy
2.00 · 33.3%
Be
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.7545
eV/atom
Corrected total energy
-39.5151
eV
Raw total energy
-39.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

BeRh DyRh

Computed at

2023-08-07 05:45:14.203191

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: agm005694295).

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 agm005694295
data_agm005694295
_cell_length_a     4.96863
_cell_length_b     4.96863
_cell_length_c     4.96863
_cell_angle_alpha  67.71521
_cell_angle_beta   67.71520
_cell_angle_gamma  67.71521
_cell_volume       100.97542
_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
  Dy1 Dy 0.36926 0.36926 0.36926 1.00000
  Dy2 Dy 0.63074 0.63074 0.63074 1.00000
  Be1 Be 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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