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Nd3Sb2S

Alexandria ALEX

Alex-ID: agm032204142 · Space group: C2/c (#15)

Basic Information

Formula
Nd3Sb2S
Alex-ID
agm032204142
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
358.61
ų
Cell a
7.6053
Å
Cell b
7.6053
Å
Cell c
7.5828
Å
α angle
80.47
°
β angle
99.53
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sb2S
Nd
6.00 · 50.0%
Sb
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-1.5388
eV/atom
Corrected total energy
-71.8444
eV
Raw total energy
-70.5175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

NdSb NdS

Computed at

2025-04-14 09:04:24

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: agm032204142).

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 agm032204142
data_agm032204142
_cell_length_a     7.60529
_cell_length_b     7.60529
_cell_length_c     7.58277
_cell_angle_alpha  80.47122
_cell_angle_beta   99.52878
_cell_angle_gamma  60.04674
_cell_volume       358.60764
_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 0.65319 0.18963 0.99623 1.00000
  Nd2 Nd 0.81037 0.34681 0.49623 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.34681 0.81037 0.00377 1.00000
  Nd5 Nd 0.50000 0.00000 0.50000 1.00000
  Nd6 Nd 0.18963 0.65319 0.50377 1.00000
  Sb1 Sb 0.91780 0.91780 0.75000 1.00000
  Sb2 Sb 0.24454 0.24454 0.75000 1.00000
  Sb3 Sb 0.08220 0.08220 0.25000 1.00000
  Sb4 Sb 0.75546 0.75546 0.25000 1.00000
  S1 S 0.58579 0.58579 0.75000 1.00000
  S2 S 0.41421 0.41421 0.25000 1.00000
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