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Dy3RhSe2

Alexandria ALEX

Alex-ID: agm005756902 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3RhSe2
Alex-ID
agm005756902
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.48
ų
Cell a
4.0767
Å
Cell b
4.0765
Å
Cell c
9.1592
Å
α angle
102.85
°
β angle
102.85
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3RhSe2
Dy
3.00 · 50.0%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.4003
eV/atom
Corrected total energy
-36.5456
eV
Raw total energy
-36.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
4.4961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1347_spg44

Decomposition

Dy6RhSe5 DyRh

Computed at

2023-08-24 20:45:45.966770

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: agm005756902).

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 agm005756902
data_agm005756902
_cell_length_a     4.07672
_cell_length_b     4.07649
_cell_length_c     9.15922
_cell_angle_alpha  102.85324
_cell_angle_beta   102.85176
_cell_angle_gamma  90.02303
_cell_volume       144.48361
_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 0.93413 0.93594 0.87396 1.00000
  Dy2 Dy 0.28029 0.28163 0.56603 1.00000
  Dy3 Dy 0.58822 0.58955 0.18190 1.00000
  Rh1 Rh 0.43421 0.43587 0.87396 1.00000
  Se1 Se 0.10885 0.11017 0.22316 1.00000
  Se2 Se 0.75965 0.76097 0.52475 1.00000
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