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NdCrS3

Alexandria ALEX

Alex-ID: agm005289398 · Space group: Pnma (#62)

Basic Information

Formula
NdCrS3
Alex-ID
agm005289398
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
385.18
ų
Cell a
3.7883
Å
Cell b
7.7979
Å
Cell c
13.0389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCrS3
Nd
4.00 · 20.0%
Cr
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7811
eV/atom
Corrected total energy
-142.7349
eV
Raw total energy
-134.7733
eV

Electronic Structure

Indirect band gap
0.0444
eV
Direct band gap
0.0444
eV
DOS at Fermi level
0.8767
Total magnetisation
11.9989
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

NdCrS3

Computed at

2022-12-12 19:39:48.524294

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: agm005289398).

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 agm005289398
data_agm005289398
_cell_length_a     3.78825
_cell_length_b     7.79789
_cell_length_c     13.03895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.17559
_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 0.25000 0.08887 0.82782 1.00000
  Nd2 Nd 0.75000 0.91113 0.17218 1.00000
  Nd3 Nd 0.25000 0.58887 0.67218 1.00000
  Nd4 Nd 0.75000 0.41113 0.32782 1.00000
  Cr1 Cr 0.25000 0.33713 0.05127 1.00000
  Cr2 Cr 0.75000 0.66287 0.94873 1.00000
  Cr3 Cr 0.25000 0.83713 0.44873 1.00000
  Cr4 Cr 0.75000 0.16287 0.55127 1.00000
  S1 S 0.25000 0.48983 0.89392 1.00000
  S2 S 0.75000 0.51017 0.10608 1.00000
  S3 S 0.25000 0.98983 0.60608 1.00000
  S4 S 0.75000 0.01017 0.39392 1.00000
  S5 S 0.25000 0.34069 0.49408 1.00000
  S6 S 0.75000 0.65931 0.50592 1.00000
  S7 S 0.25000 0.84069 0.00592 1.00000
  S8 S 0.75000 0.15931 0.99408 1.00000
  S9 S 0.75000 0.30641 0.71269 1.00000
  S10 S 0.25000 0.69359 0.28731 1.00000
  S11 S 0.75000 0.80641 0.78731 1.00000
  S12 S 0.25000 0.19359 0.21269 1.00000
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