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Dy2TaRh3

Alexandria ALEX

Alex-ID: agm033741358 · Space group: C2/m (#12)

Basic Information

Formula
Dy2TaRh3
Alex-ID
agm033741358
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.18
ų
Cell a
5.6361
Å
Cell b
5.6361
Å
Cell c
5.4710
Å
α angle
83.41
°
β angle
96.59
°
γ angle
136.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TaRh3
Dy
2.00 · 33.3%
Ta
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.6275
eV/atom
Corrected total energy
-46.8796
eV
Raw total energy
-46.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
4.2558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5260_spg6

Decomposition

TaRh2 Ta3Rh DyRh

Computed at

2025-04-14 06:16:09

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: agm033741358).

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 agm033741358
data_agm033741358
_cell_length_a     5.63608
_cell_length_b     5.63608
_cell_length_c     5.47097
_cell_angle_alpha  83.40825
_cell_angle_beta   96.59175
_cell_angle_gamma  136.28487
_cell_volume       119.17766
_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 0.68981 0.31019 0.72789 1.00000
  Dy2 Dy 0.31019 0.68981 0.27211 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.39603 0.60397 0.78800 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.60397 0.39603 0.21200 1.00000
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