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Nd3Dy2ThSb6

Alexandria ALEX

Alex-ID: agm045948830 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy2ThSb6
Alex-ID
agm045948830
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.80
ų
Cell a
7.7474
Å
Cell b
7.7474
Å
Cell c
7.7660
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy2ThSb6
Nd
3.00 · 25.0%
Dy
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.1335
eV/atom
Corrected total energy
-69.2829
eV
Raw total energy
-69.2829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy7ThSb8 Nd5ThSb6 Nd3ThSb4

Computed at

2024-12-23 12:28:11

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: agm045948830).

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 agm045948830
data_agm045948830
_cell_length_a     7.74741
_cell_length_b     7.74741
_cell_length_c     7.76602
_cell_angle_alpha  80.40393
_cell_angle_beta   99.59607
_cell_angle_gamma  60.04681
_cell_volume       380.80113
_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 0.16522 0.16522 0.50000 1.00000
  Nd2 Nd 0.83478 0.83478 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33298 0.33298 0.00000 1.00000
  Dy2 Dy 0.66702 0.66702 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41851 0.91859 0.24409 1.00000
  Sb2 Sb 0.25664 0.74336 0.75802 1.00000
  Sb3 Sb 0.58149 0.08141 0.75591 1.00000
  Sb4 Sb 0.08141 0.58149 0.24409 1.00000
  Sb5 Sb 0.74336 0.25664 0.24198 1.00000
  Sb6 Sb 0.91859 0.41851 0.75591 1.00000
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