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Ce2SmNiS5

Alexandria ALEX

Alex-ID: agm005158644 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2SmNiS5
Alex-ID
agm005158644
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
378.74
ų
Cell a
3.8395
Å
Cell b
8.5279
Å
Cell c
11.8720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmNiS5
Ce
4.00 · 22.2%
Sm
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-2.1063
eV/atom
Corrected total energy
-123.9385
eV
Raw total energy
-117.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.0888
Total magnetisation
2.0909
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ce2S3 Sm2S3 CeNiS2

Computed at

2023-01-19 13:53:11.847224

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: agm005158644).

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 agm005158644
data_agm005158644
_cell_length_a     3.83949
_cell_length_b     8.52792
_cell_length_c     11.87198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.00952
_cell_volume       378.74472
_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 0.88870 0.77739 0.85107 1.00000
  Ce2 Ce 0.11567 0.23133 0.69596 1.00000
  Ce3 Ce 0.11130 0.22261 0.35107 1.00000
  Ce4 Ce 0.88433 0.76867 0.19596 1.00000
  Sm1 Sm 0.82521 0.65042 0.52850 1.00000
  Sm2 Sm 0.17479 0.34958 0.02850 1.00000
  Ni1 Ni 0.54882 0.09764 0.91582 1.00000
  Ni2 Ni 0.45118 0.90236 0.41582 1.00000
  S1 S 0.34311 0.68623 0.02180 1.00000
  S2 S 0.67928 0.35856 0.85778 1.00000
  S3 S 0.49384 0.98767 0.74728 1.00000
  S4 S 0.30239 0.60478 0.69777 1.00000
  S5 S 0.98951 0.97902 0.50798 1.00000
  S6 S 0.65689 0.31377 0.52180 1.00000
  S7 S 0.32072 0.64144 0.35778 1.00000
  S8 S 0.50616 0.01233 0.24728 1.00000
  S9 S 0.69761 0.39522 0.19777 1.00000
  S10 S 0.01049 0.02098 0.00798 1.00000
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