Navigation

HEAS Data Platform · Materials Science Database

Nd5DySb5

Alexandria ALEX

Alex-ID: agm003674048 · Space group: C2/m (#12)

Basic Information

Formula
Nd5DySb5
Alex-ID
agm003674048
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.36
ų
Cell a
6.3200
Å
Cell b
7.7255
Å
Cell c
8.9139
Å
α angle
106.94
°
β angle
90.00
°
γ angle
114.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5DySb5
Nd
5.00 · 45.5%
Dy
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.9896
eV/atom
Corrected total energy
-59.9633
eV
Raw total energy
-59.9633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1842
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Nd3Dy2Sb3 NdSb

Computed at

2022-04-11 08:07:26.380872

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: agm003674048).

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 agm003674048
data_agm003674048
_cell_length_a     6.32002
_cell_length_b     7.72555
_cell_length_c     8.91390
_cell_angle_alpha  106.94016
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14414
_cell_volume       376.36221
_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 0.67054 0.34108 0.33234 1.00000
  Nd2 Nd 0.66503 0.33007 0.83221 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.33497 0.66993 0.16779 1.00000
  Nd5 Nd 0.32946 0.65892 0.66766 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83464 0.66929 0.16416 1.00000
  Sb2 Sb 0.83545 0.67090 0.66963 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.16455 0.32910 0.33037 1.00000
  Sb5 Sb 0.16536 0.33071 0.83584 1.00000
Get direct link