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Dy3Er2MgRh6

Alexandria ALEX

Alex-ID: agm038087239 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Er2MgRh6
Alex-ID
agm038087239
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.28
ų
Cell a
7.5740
Å
Cell b
7.5740
Å
Cell c
6.6462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er2MgRh6
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
Mg
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.8419
eV/atom
Corrected total energy
-78.7427
eV
Raw total energy
-78.7427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Dy2ErRh3 Er4MgRh5 Dy4MgRh5

Computed at

2025-01-15 02:59:53

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: agm038087239).

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 agm038087239
data_agm038087239
_cell_length_a     7.57396
_cell_length_b     7.57396
_cell_length_c     6.64624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03220
_cell_volume       229.27731
_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 0.83354 0.16646 0.50000 1.00000
  Dy2 Dy 0.16646 0.83354 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16139 0.83861 0.00000 1.00000
  Er2 Er 0.83861 0.16139 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.33355 0.66645 0.24527 1.00000
  Rh2 Rh 0.00000 0.00000 0.75172 1.00000
  Rh3 Rh 0.66645 0.33355 0.75473 1.00000
  Rh4 Rh 0.66645 0.33355 0.24527 1.00000
  Rh5 Rh 0.00000 0.00000 0.24828 1.00000
  Rh6 Rh 0.33355 0.66645 0.75473 1.00000
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