Navigation

HEAS Data Platform · Materials Science Database

Dy(ThRh)2

Alexandria ALEX

Alex-ID: agm003389412 · Space group: Immm (#71)

Basic Information

Formula
Dy(ThRh)2
Alex-ID
agm003389412
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.70
ų
Cell a
5.8597
Å
Cell b
5.8596
Å
Cell c
6.2126
Å
α angle
122.00
°
β angle
122.01
°
γ angle
99.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ThRh)2
Dy
1.00 · 20.0%
Th
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-0.6113
eV/atom
Corrected total energy
-37.2081
eV
Raw total energy
-37.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

Dy7Rh3 Th7Rh3 ThRh

Computed at

2022-02-19 17:56:23.370246

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: agm003389412).

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 agm003389412
data_agm003389412
_cell_length_a     5.85969
_cell_length_b     5.85962
_cell_length_c     6.21264
_cell_angle_alpha  122.00442
_cell_angle_beta   122.00524
_cell_angle_gamma  99.02423
_cell_volume       121.70161
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.19513 0.80486 0.50000 1.00000
  Th2 Th 0.80487 0.19514 0.50000 1.00000
  Rh1 Rh 0.50007 0.50007 0.22789 1.00000
  Rh2 Rh 0.49993 0.49993 0.77211 1.00000
Get direct link