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DyScRh

Alexandria ALEX

Alex-ID: agm013355862 · Space group: C2/m (#12)

Basic Information

Formula
DyScRh
Alex-ID
agm013355862
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.24
ų
Cell a
5.8929
Å
Cell b
5.8929
Å
Cell c
7.5773
Å
α angle
58.92
°
β angle
121.08
°
γ angle
141.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScRh
Dy
2.00 · 33.3%
Sc
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.6770
eV/atom
Corrected total energy
-40.6355
eV
Raw total energy
-40.6355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.5488
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_436_spg12

Decomposition

DyScRh

Computed at

2025-04-15 21:53:03

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: agm013355862).

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 agm013355862
data_agm013355862
_cell_length_a     5.89288
_cell_length_b     5.89288
_cell_length_c     7.57734
_cell_angle_alpha  58.92047
_cell_angle_beta   121.07953
_cell_angle_gamma  141.81913
_cell_volume       136.24017
_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 0.42138 0.57862 0.64583 1.00000
  Dy2 Dy 0.57862 0.42138 0.35417 1.00000
  Sc1 Sc 0.82133 0.17867 0.92181 1.00000
  Sc2 Sc 0.17867 0.82133 0.07819 1.00000
  Rh1 Rh 0.85207 0.14793 0.31378 1.00000
  Rh2 Rh 0.14793 0.85207 0.68622 1.00000
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