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Dy5InRh2

Alexandria ALEX

Alex-ID: agm005935530 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Dy5InRh2
Alex-ID
agm005935530
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
408.35
ų
Cell a
7.7692
Å
Cell b
7.7692
Å
Cell c
8.7149
Å
α angle
116.47
°
β angle
116.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5InRh2
Dy
10.00 · 62.5%
In
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.6209
eV/atom
Corrected total energy
-90.9171
eV
Raw total energy
-90.9171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.8767
Total magnetisation
0.0312
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Dy11In9Rh4 Dy5Rh3 Dy4InRh

Computed at

2023-09-03 21:19:43

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: agm005935530).

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 agm005935530
data_agm005935530
_cell_length_a     7.76921
_cell_length_b     7.76921
_cell_length_c     8.71485
_cell_angle_alpha  116.47103
_cell_angle_beta   116.47104
_cell_angle_gamma  90.00000
_cell_volume       408.35339
_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 0.52518 0.70556 0.73074 1.00000
  Dy2 Dy 0.79444 0.97482 0.26926 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.20556 0.02518 0.73074 1.00000
  Dy6 Dy 0.70556 0.20556 0.73074 1.00000
  Dy7 Dy 0.02518 0.52518 0.73074 1.00000
  Dy8 Dy 0.29444 0.79444 0.26926 1.00000
  Dy9 Dy 0.97482 0.47482 0.26926 1.00000
  Dy10 Dy 0.47482 0.29444 0.26926 1.00000
  In1 In 0.75000 0.75000 0.50000 1.00000
  In2 In 0.25000 0.25000 0.50000 1.00000
  Rh1 Rh 0.13899 0.36101 1.00000 1.00000
  Rh2 Rh 0.63899 0.13899 0.00000 1.00000
  Rh3 Rh 0.36101 0.86101 1.00000 1.00000
  Rh4 Rh 0.86101 0.63899 0.00000 1.00000
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