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Nd2Dy2ThRh2

Alexandria ALEX

Alex-ID: agm011594629 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy2ThRh2
Alex-ID
agm011594629
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.47
ų
Cell a
6.5368
Å
Cell b
6.5368
Å
Cell c
9.0527
Å
α angle
62.80
°
β angle
117.20
°
γ angle
145.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2ThRh2
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.5514
eV/atom
Corrected total energy
-44.7375
eV
Raw total energy
-44.7375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
9.0019
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Dy7Rh3 Dy5Rh3 Nd ThRh

Computed at

2025-05-22 11:16:11

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: agm011594629).

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 agm011594629
data_agm011594629
_cell_length_a     6.53682
_cell_length_b     6.53682
_cell_length_c     9.05268
_cell_angle_alpha  62.80387
_cell_angle_beta   117.19613
_cell_angle_gamma  145.90160
_cell_volume       190.47369
_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
  Nd1 Nd 0.34403 0.65597 0.19027 1.00000
  Nd2 Nd 0.65597 0.34403 0.80973 1.00000
  Dy1 Dy 0.12125 0.87875 0.44585 1.00000
  Dy2 Dy 0.87875 0.12125 0.55415 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.65640 0.34360 0.23171 1.00000
  Rh2 Rh 0.34360 0.65640 0.76829 1.00000
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