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NdDy4Er3Sb8

Alexandria ALEX

Alex-ID: agm044443822 · Space group: R-3m (#166)

Basic Information

Formula
NdDy4Er3Sb8
Alex-ID
agm044443822
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.19
ų
Cell a
8.7845
Å
Cell b
8.7845
Å
Cell c
8.7845
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Er3Sb8
Nd
1.00 · 6.3%
Dy
4.00 · 25.0%
Er
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.1192
eV/atom
Corrected total energy
-87.7628
eV
Raw total energy
-87.7628
eV

Electronic Structure

Indirect band gap
0.0026
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.6188
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Dy3ErSb4 DyEr3Sb4 NdSb

Computed at

2025-01-19 05:34:59

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: agm044443822).

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 agm044443822
data_agm044443822
_cell_length_a     8.78450
_cell_length_b     8.78450
_cell_length_c     8.78450
_cell_angle_alpha  59.98689
_cell_angle_beta   59.98689
_cell_angle_gamma  59.98689
_cell_volume       479.18981
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.25303 0.25303 0.74550 1.00000
  Sb2 Sb 0.74550 0.25303 0.25303 1.00000
  Sb3 Sb 0.25075 0.25075 0.25075 1.00000
  Sb4 Sb 0.25303 0.74550 0.25303 1.00000
  Sb5 Sb 0.74697 0.25450 0.74697 1.00000
  Sb6 Sb 0.74925 0.74925 0.74925 1.00000
  Sb7 Sb 0.25450 0.74697 0.74697 1.00000
  Sb8 Sb 0.74697 0.74697 0.25450 1.00000
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