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Nd4ThSb4

Alexandria ALEX

Alex-ID: agm003597489 · Space group: I-42m (#121)

Basic Information

Formula
Nd4ThSb4
Alex-ID
agm003597489
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
328.46
ų
Cell a
8.1621
Å
Cell b
8.1621
Å
Cell c
7.5907
Å
α angle
122.52
°
β angle
122.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ThSb4
Nd
4.00 · 44.4%
Th
1.00 · 11.1%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4921
eV/atom
Formation energy
-0.5660
eV/atom
Corrected total energy
-48.0956
eV
Raw total energy
-48.0956
eV

Electronic Structure

Indirect band gap
0.0009
eV
Direct band gap
0.0200
eV
DOS at Fermi level
5.7483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_216_spg121

Decomposition

NdThSb NdSb

Computed at

2022-04-05 23:08:49.185271

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: agm003597489).

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 agm003597489
data_agm003597489
_cell_length_a     8.16209
_cell_length_b     8.16209
_cell_length_c     7.59071
_cell_angle_alpha  122.52290
_cell_angle_beta   122.52290
_cell_angle_gamma  90.00000
_cell_volume       328.46297
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.33216 0.33216 0.66432 1.00000
  Nd4 Nd 0.66784 0.66784 0.33568 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.61437 0.61437 0.70181 1.00000
  Sb2 Sb 0.38563 0.91256 0.29819 1.00000
  Sb3 Sb 0.08744 0.08744 0.70181 1.00000
  Sb4 Sb 0.91256 0.38563 0.29819 1.00000
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