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Ce2Nd3S8

Alexandria ALEX

Alex-ID: agm005641040 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Nd3S8
Alex-ID
agm005641040
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.50
ų
Cell a
4.7439
Å
Cell b
9.8288
Å
Cell c
8.4339
Å
α angle
125.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd3S8
Ce
2.00 · 15.4%
Nd
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-2.2446
eV/atom
Corrected total energy
-88.3841
eV
Raw total energy
-83.0764
eV

Electronic Structure

Indirect band gap
0.0236
eV
Direct band gap
0.0236
eV
DOS at Fermi level
9.3818
Total magnetisation
1.0516
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

CeNd2S5 Ce3S5 Nd2S3

Computed at

2023-06-16 10:51:59.235150

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: agm005641040).

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 agm005641040
data_agm005641040
_cell_length_a     4.74386
_cell_length_b     9.82884
_cell_length_c     8.43388
_cell_angle_alpha  125.66146
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00000
_cell_volume       319.50055
_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 0.26489 0.52976 1.00000
  Ce2 Ce 0.50000 0.73511 0.47024 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.28383 0.99987 1.00000
  Nd3 Nd 1.00000 0.71617 0.00013 1.00000
  S1 S 0.00000 0.63002 0.26003 1.00000
  S2 S 1.00000 0.36998 0.73997 1.00000
  S3 S 1.00000 0.12138 0.24277 1.00000
  S4 S 0.00000 0.87862 0.75723 1.00000
  S5 S 0.50000 0.63214 0.74939 1.00000
  S6 S 0.50000 0.11718 0.74931 1.00000
  S7 S 0.50000 0.88282 0.25069 1.00000
  S8 S 0.50000 0.36786 0.25061 1.00000
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