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Dy2Er2Rh3

Alexandria ALEX

Alex-ID: agm009226437 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy2Er2Rh3
Alex-ID
agm009226437
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.08
ų
Cell a
8.3116
Å
Cell b
8.3116
Å
Cell c
8.3116
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er2Rh3
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.7993
eV/atom
Corrected total energy
-45.9829
eV
Raw total energy
-45.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_244_spg12

Decomposition

Dy5Rh3 Er5Rh3 DyEr2Rh3

Computed at

2024-05-15 12:26:02.739446

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: agm009226437).

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 agm009226437
data_agm009226437
_cell_length_a     8.31157
_cell_length_b     8.31157
_cell_length_c     8.31157
_cell_angle_alpha  33.53438
_cell_angle_beta   33.53438
_cell_angle_gamma  33.53438
_cell_volume       156.07782
_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 0.62332 0.62332 0.62332 1.00000
  Dy2 Dy 0.37668 0.37668 0.37668 1.00000
  Er1 Er 0.87431 0.87431 0.87431 1.00000
  Er2 Er 0.12569 0.12569 0.12569 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.74989 0.74989 0.74989 1.00000
  Rh3 Rh 0.25011 0.25011 0.25011 1.00000
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