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Nd3DySb3

Alexandria ALEX

Alex-ID: agm003545668 · Space group: R-3 (#148)

Basic Information

Formula
Nd3DySb3
Alex-ID
agm003545668
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.71
ų
Cell a
9.1926
Å
Cell b
9.1926
Å
Cell c
8.2445
Å
α angle
56.12
°
β angle
56.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DySb3
Nd
6.00 · 42.9%
Dy
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.9398
eV/atom
Corrected total energy
-75.7327
eV
Raw total energy
-75.7327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Nd3Dy2Sb3 NdSb

Computed at

2022-04-04 06:36:30.341765

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: agm003545668).

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 agm003545668
data_agm003545668
_cell_length_a     9.19260
_cell_length_b     9.19260
_cell_length_c     8.24448
_cell_angle_alpha  56.11692
_cell_angle_beta   56.11692
_cell_angle_gamma  60.00000
_cell_volume       461.70896
_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 0.34820 0.82092 0.73824 1.00000
  Nd2 Nd 0.82092 0.09263 0.73824 1.00000
  Nd3 Nd 0.09263 0.34820 0.73824 1.00000
  Nd4 Nd 0.90737 0.65180 0.26176 1.00000
  Nd5 Nd 0.17908 0.90737 0.26176 1.00000
  Nd6 Nd 0.65180 0.17908 0.26176 1.00000
  Dy1 Dy 0.33274 0.33274 0.00179 1.00000
  Dy2 Dy 0.66726 0.66726 0.99821 1.00000
  Sb1 Sb 0.30645 0.53174 0.23496 1.00000
  Sb2 Sb 0.92685 0.30645 0.23496 1.00000
  Sb3 Sb 0.53174 0.92685 0.23496 1.00000
  Sb4 Sb 0.46826 0.07315 0.76504 1.00000
  Sb5 Sb 0.07315 0.69355 0.76504 1.00000
  Sb6 Sb 0.69355 0.46826 0.76504 1.00000
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