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Nd2Sm3S2

Alexandria ALEX

Alex-ID: agm009548367 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3S2
Alex-ID
agm009548367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.39
ų
Cell a
9.5941
Å
Cell b
9.5941
Å
Cell c
6.3724
Å
α angle
66.10
°
β angle
66.10
°
γ angle
23.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3S2
Nd
2.00 · 28.6%
Sm
3.00 · 42.9%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-1.1952
eV/atom
Corrected total energy
-40.3367
eV
Raw total energy
-39.0098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8675
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B2C3_1636_spg12

Decomposition

Nd3Sm5 Nd2SmS3 NdSm5

Computed at

2024-06-01 20:36:08.579565

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: agm009548367).

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 agm009548367
data_agm009548367
_cell_length_a     9.59407
_cell_length_b     9.59407
_cell_length_c     6.37244
_cell_angle_alpha  66.10272
_cell_angle_beta   66.10272
_cell_angle_gamma  23.31867
_cell_volume       211.39268
_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 0.28506 0.28506 0.20605 1.00000
  Nd2 Nd 0.71494 0.71494 0.79395 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.40574 0.40574 0.60049 1.00000
  Sm3 Sm 0.59426 0.59426 0.39951 1.00000
  S1 S 0.85442 0.85442 0.38221 1.00000
  S2 S 0.14558 0.14558 0.61779 1.00000
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