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NdSmS3

Alexandria ALEX

Alex-ID: agm003710111 · Space group: P2_1/m (#11)

Basic Information

Formula
NdSmS3
Alex-ID
agm003710111
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
253.16
ų
Cell a
4.0141
Å
Cell b
7.9996
Å
Cell c
7.9008
Å
α angle
93.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmS3
Nd
2.00 · 20.0%
Sm
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-2.4250
eV/atom
Corrected total energy
-68.0061
eV
Raw total energy
-64.0254
eV

Electronic Structure

Indirect band gap
0.9582
eV
Direct band gap
0.9582
eV
DOS at Fermi level
-0.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4874_spg11

Decomposition

NdSmS3

Computed at

2022-04-18 00:49:15.977237

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: agm003710111).

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 agm003710111
data_agm003710111
_cell_length_a     4.01414
_cell_length_b     7.99964
_cell_length_c     7.90079
_cell_angle_alpha  93.76250
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99991
_cell_volume       253.16034
_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 0.38109 0.23263 1.00000
  Nd2 Nd 0.75000 0.61891 0.76737 1.00000
  Sm1 Sm 0.25001 0.85528 0.31669 1.00000
  Sm2 Sm 0.74999 0.14472 0.68331 1.00000
  S1 S 0.75001 0.62402 0.38493 1.00000
  S2 S 0.24999 0.37598 0.61507 1.00000
  S3 S 0.74999 0.32445 0.98209 1.00000
  S4 S 0.25000 0.89570 0.67975 1.00000
  S5 S 0.25001 0.67555 0.01791 1.00000
  S6 S 0.75000 0.10430 0.32025 1.00000
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