Navigation

HEAS Data Platform · Materials Science Database

Nd4Dy2Th

Alexandria ALEX

Alex-ID: agm005882018 · Space group: R3m (#160)

Basic Information

Formula
Nd4Dy2Th
Alex-ID
agm005882018
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
236.86
ų
Cell a
3.6381
Å
Cell b
3.6364
Å
Cell c
20.7853
Å
α angle
95.06
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy2Th
Nd
4.00 · 57.1%
Dy
2.00 · 28.6%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-35.4102
eV
Raw total energy
-35.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
10.8854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Nd3Dy5 DyTh Nd

Computed at

2023-10-13 23:12:18

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: agm005882018).

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 agm005882018
data_agm005882018
_cell_length_a     3.63807
_cell_length_b     3.63639
_cell_length_c     20.78529
_cell_angle_alpha  95.06464
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01529
_cell_volume       236.86081
_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 0.90860 0.81720 0.95762 1.00000
  Nd2 Nd 0.42914 0.85828 0.52184 1.00000
  Nd3 Nd 0.00029 0.00057 0.23850 1.00000
  Nd4 Nd 0.52248 0.04496 0.80774 1.00000
  Dy1 Dy 0.61689 0.23378 0.09706 1.00000
  Dy2 Dy 0.71236 0.42473 0.37967 1.00000
  Th1 Th 0.81163 0.62326 0.66557 1.00000
Get direct link