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Nd2Sb2S7

Alexandria ALEX

Alex-ID: agm003320554 · Space group: Imm2 (#44)

Basic Information

Formula
Nd2Sb2S7
Alex-ID
agm003320554
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
260.51
ų
Cell a
3.9308
Å
Cell b
8.8054
Å
Cell c
8.8054
Å
α angle
62.30
°
β angle
77.10
°
γ angle
77.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sb2S7
Nd
2.00 · 18.2%
Sb
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2551
eV/atom
Formation energy
-1.2330
eV/atom
Corrected total energy
-60.2442
eV
Raw total energy
-55.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1153
eV
DOS at Fermi level
3.9543
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

A2B2C7_304_spg44

Decomposition

NdS2 Sb2S3

Computed at

2022-01-22 13:48:50.234439

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: agm003320554).

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 agm003320554
data_agm003320554
_cell_length_a     3.93078
_cell_length_b     8.80542
_cell_length_c     8.80542
_cell_angle_alpha  62.30150
_cell_angle_beta   77.10283
_cell_angle_gamma  77.10283
_cell_volume       260.50996
_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 0.00000 0.77104 0.22896 1.00000
  Nd2 Nd 0.50000 0.30601 0.69399 1.00000
  Sb1 Sb 0.75735 0.88989 0.59540 1.00000
  Sb2 Sb 0.24265 0.40460 0.11011 1.00000
  S1 S 0.82346 0.07384 0.27924 1.00000
  S2 S 0.86151 0.39752 0.87946 1.00000
  S3 S 0.50000 0.98890 0.01110 1.00000
  S4 S 0.60771 0.48268 0.30191 1.00000
  S5 S 0.39229 0.69809 0.51732 1.00000
  S6 S 0.17654 0.72076 0.92616 1.00000
  S7 S 0.13849 0.12054 0.60248 1.00000
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