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Nd2DySb3

Alexandria ALEX

Alex-ID: agm005656275 · Space group: C2/m (#12)

Basic Information

Formula
Nd2DySb3
Alex-ID
agm005656275
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.16
ų
Cell a
7.7593
Å
Cell b
7.7593
Å
Cell c
7.7547
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DySb3
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.1636
eV/atom
Corrected total energy
-66.9941
eV
Raw total energy
-66.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2627
eV
DOS at Fermi level
2.1709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

DySb NdSb

Computed at

2023-08-24 17:20:25.160445

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: agm005656275).

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 agm005656275
data_agm005656275
_cell_length_a     7.75926
_cell_length_b     7.75926
_cell_length_c     7.75470
_cell_angle_alpha  99.59894
_cell_angle_beta   99.59895
_cell_angle_gamma  120.00475
_cell_volume       381.16035
_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 0.83334 0.16666 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Nd3 Nd 0.16853 0.83146 0.50000 1.00000
  Nd4 Nd 0.49814 0.50186 0.50000 1.00000
  Dy1 Dy 0.00075 0.99925 1.00000 1.00000
  Dy2 Dy 0.66591 0.33409 0.00000 1.00000
  Sb1 Sb 0.59101 0.92434 0.75748 1.00000
  Sb2 Sb 0.07566 0.40899 0.24252 1.00000
  Sb3 Sb 0.91352 0.58490 0.75529 1.00000
  Sb4 Sb 0.25157 0.24685 0.75529 1.00000
  Sb5 Sb 0.41510 0.08648 0.24472 1.00000
  Sb6 Sb 0.75315 0.74843 0.24471 1.00000
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