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DyInRh2

Alexandria ALEX

Alex-ID: agm015520136 · Space group: P2_1/m (#11)

Basic Information

Formula
DyInRh2
Alex-ID
agm015520136
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
293.62
ų
Cell a
5.6953
Å
Cell b
4.6539
Å
Cell c
11.3226
Å
α angle
90.00
°
β angle
101.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyInRh2
Dy
4.00 · 25.0%
In
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.7171
eV/atom
Corrected total energy
-99.7786
eV
Raw total energy
-99.7786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
5.1264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7593_spg13

Decomposition

DyInRh2

Computed at

2024-12-04 09:29:11

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: agm015520136).

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 agm015520136
data_agm015520136
_cell_length_a     5.69531
_cell_length_b     4.65390
_cell_length_c     11.32260
_cell_angle_alpha  90.00000
_cell_angle_beta   101.93941
_cell_angle_gamma  90.00000
_cell_volume       293.61789
_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 0.29292 0.25000 0.43347 1.00000
  Dy2 Dy 0.56860 0.25000 0.18314 1.00000
  Dy3 Dy 0.70708 0.75000 0.56653 1.00000
  Dy4 Dy 0.43140 0.75000 0.81686 1.00000
  In1 In 0.93227 0.75000 0.31087 1.00000
  In2 In 0.06773 0.25000 0.68913 1.00000
  In3 In 0.19892 0.75000 0.06441 1.00000
  In4 In 0.80108 0.25000 0.93559 1.00000
  Rh1 Rh 0.19906 0.75000 0.56282 1.00000
  Rh2 Rh 0.80094 0.25000 0.43718 1.00000
  Rh3 Rh 0.93444 0.75000 0.82070 1.00000
  Rh4 Rh 0.06556 0.25000 0.17930 1.00000
  Rh5 Rh 0.70854 0.75000 0.06111 1.00000
  Rh6 Rh 0.56816 0.25000 0.68841 1.00000
  Rh7 Rh 0.43184 0.75000 0.31159 1.00000
  Rh8 Rh 0.29146 0.25000 0.93889 1.00000
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