Nd2Cr3(SbS3)4

Alexandria ALEX

Alex-ID: agm009367600 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Nd2Cr3(SbS3)4

Alex-ID

agm009367600

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

449.70

Å³

Cell a

10.1524

Cell b

10.1524

Cell c

14.5120

α angle

55.72

β angle

55.72

γ angle

21.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd2Cr3(SbS3)4

2.00 · 9.5%

3.00 · 14.3%

4.00 · 19.0%

12.00 · 57.1%

Energy & Stability

Energy above hull

0.1003

eV/atom

Formation energy

-1.1228

eV/atom

Corrected total energy

-128.0126

Raw total energy

-120.0511

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0310

DOS at Fermi level

5.0990

Total magnetisation

9.7829

μB

Additional Information

Prototype ID

A2B3C4D12_22_spg12

Decomposition

Nd(SbS2)3 CrS2 Nd2S3 Sb

Computed at

2024-05-05 18:52:56.088044

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: agm009367600).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009367600
data_agm009367600
_cell_length_a     10.15237
_cell_length_b     10.15237
_cell_length_c     14.51196
_cell_angle_alpha  55.71888
_cell_angle_beta   55.71888
_cell_angle_gamma  21.52809
_cell_volume       449.70493
_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 0.23152 0.23152 0.36342 1.00000
  Nd2 Nd 0.76848 0.76848 0.63658 1.00000
  Cr1 Cr 0.20016 0.20016 0.12822 1.00000
  Cr2 Cr 0.79984 0.79984 0.87178 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.08524 0.08524 0.96979 1.00000
  Sb2 Sb 0.91476 0.91476 0.03021 1.00000
  Sb3 Sb 0.45882 0.45882 0.31179 1.00000
  Sb4 Sb 0.54118 0.54118 0.68821 1.00000
  S1 S 0.05806 0.05806 0.30126 1.00000
  S2 S 0.94194 0.94194 0.69874 1.00000
  S3 S 0.59337 0.59337 0.48201 1.00000
  S4 S 0.40663 0.40663 0.51799 1.00000
  S5 S 0.82998 0.82998 0.39533 1.00000
  S6 S 0.17002 0.17002 0.60467 1.00000
  S7 S 0.39963 0.39963 0.15669 1.00000
  S8 S 0.60037 0.60037 0.84331 1.00000
  S9 S 0.26313 0.26313 0.79539 1.00000
  S10 S 0.73687 0.73687 0.20461 1.00000
  S11 S 0.33017 0.33017 0.94933 1.00000
  S12 S 0.66983 0.66983 0.05067 1.00000

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