Navigation

HEAS Data Platform · Materials Science Database

DyCoRh

Alexandria ALEX

Alex-ID: agm005697837 · Space group: Imma (#74)

Basic Information

Formula
DyCoRh
Alex-ID
agm005697837
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
100.05
ų
Cell a
4.9472
Å
Cell b
5.2247
Å
Cell c
5.2247
Å
α angle
62.96
°
β angle
61.74
°
γ angle
61.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCoRh
Dy
2.00 · 33.3%
Co
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.4896
eV/atom
Corrected total energy
-41.0955
eV
Raw total energy
-41.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.2365
Total magnetisation
2.4090
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Co DyRh

Computed at

2023-06-17 05:49:13.565752

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: agm005697837).

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 agm005697837
data_agm005697837
_cell_length_a     4.94720
_cell_length_b     5.22468
_cell_length_c     5.22468
_cell_angle_alpha  62.96405
_cell_angle_beta   61.74185
_cell_angle_gamma  61.74185
_cell_volume       100.04816
_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 0.88098 0.36902 0.36902 1.00000
  Dy2 Dy 0.11902 0.63098 0.63098 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link