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CeNd(SmS2)2

Alexandria ALEX

Alex-ID: agm030357075 · Space group: Imma (#74)

Basic Information

Formula
CeNd(SmS2)2
Alex-ID
agm030357075
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.63
ų
Cell a
8.0549
Å
Cell b
8.0549
Å
Cell c
8.0549
Å
α angle
119.98
°
β angle
119.99
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(SmS2)2
Ce
2.00 · 12.5%
Nd
2.00 · 12.5%
Sm
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.3645
eV/atom
Corrected total energy
-111.1588
eV
Raw total energy
-105.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.8373
Total magnetisation
1.3580
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeSm4S5 Ce3SmS4 Nd2SmS3

Computed at

2025-01-07 02:36:48

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: agm030357075).

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 agm030357075
data_agm030357075
_cell_length_a     8.05488
_cell_length_b     8.05488
_cell_length_c     8.05488
_cell_angle_alpha  119.98018
_cell_angle_beta   119.98811
_cell_angle_gamma  90.02746
_cell_volume       369.62857
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75021 0.75382 0.50361 1.00000
  S2 S 0.75021 0.24660 0.99639 1.00000
  S3 S 0.24979 0.75340 0.00361 1.00000
  S4 S 0.24979 0.24618 0.49639 1.00000
  S5 S 0.74907 0.24822 0.50086 1.00000
  S6 S 0.24736 0.24822 0.99914 1.00000
  S7 S 0.75264 0.75178 0.00086 1.00000
  S8 S 0.25093 0.75178 0.49914 1.00000
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