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Nd4SbS2

Alexandria ALEX

Alex-ID: agm006076397 · Space group: Cmcm (#63)

Basic Information

Formula
Nd4SbS2
Alex-ID
agm006076397
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
391.15
ų
Cell a
4.2115
Å
Cell b
7.0614
Å
Cell c
13.7798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SbS2
Nd
8.00 · 57.1%
Sb
2.00 · 14.3%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.6918
eV/atom
Corrected total energy
-86.6190
eV
Raw total energy
-83.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8277
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Nd8S7 Nd5Sb3 Nd

Computed at

2023-10-16 04:42:09

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: agm006076397).

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 agm006076397
data_agm006076397
_cell_length_a     4.21145
_cell_length_b     7.06136
_cell_length_c     13.77978
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  107.34976
_cell_volume       391.14627
_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 0.76540 0.53080 0.11538 1.00000
  Nd2 Nd 0.76540 0.53080 0.38462 1.00000
  Nd3 Nd 0.23460 0.46920 0.88462 1.00000
  Nd4 Nd 0.23460 0.46920 0.61538 1.00000
  Nd5 Nd 0.93820 0.87641 0.75000 1.00000
  Nd6 Nd 0.06180 0.12359 0.25000 1.00000
  Nd7 Nd 0.50000 0.00000 0.00000 1.00000
  Nd8 Nd 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.61080 0.22161 0.75000 1.00000
  Sb2 Sb 0.38920 0.77839 0.25000 1.00000
  S1 S 0.13255 0.26510 0.43970 1.00000
  S2 S 0.86745 0.73490 0.93970 1.00000
  S3 S 0.13255 0.26510 0.06030 1.00000
  S4 S 0.86745 0.73490 0.56030 1.00000
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