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CeNd3S4

Alexandria ALEX

Alex-ID: agm047377112 · Space group: I4/mmm (#139)

Basic Information

Formula
CeNd3S4
Alex-ID
agm047377112
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
377.63
ų
Cell a
12.1696
Å
Cell b
12.1696
Å
Cell c
12.1696
Å
α angle
152.73
°
β angle
152.73
°
γ angle
38.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3S4
Ce
2.00 · 12.5%
Nd
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3691
eV/atom
Corrected total energy
-111.4279
eV
Raw total energy
-106.1203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.4188
Total magnetisation
1.2938
μB

Additional Information

Prototype ID

AB3C4_2209_spg139

Decomposition

CeNd3S4

Computed at

2025-02-06 17:12:13

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: agm047377112).

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 agm047377112
data_agm047377112
_cell_length_a     12.16965
_cell_length_b     12.16965
_cell_length_c     12.16965
_cell_angle_alpha  152.73306
_cell_angle_beta   152.73306
_cell_angle_gamma  38.94375
_cell_volume       377.63434
_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 0.37596 0.37596 0.00000 1.00000
  Ce2 Ce 0.62404 0.62404 0.00000 1.00000
  Nd1 Nd 0.87350 0.87350 0.00000 1.00000
  Nd2 Nd 0.25000 0.75000 0.50000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.12650 0.12650 0.00000 1.00000
  Nd5 Nd 0.00000 0.50000 0.50000 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
  S1 S 0.37513 0.87513 0.50000 1.00000
  S2 S 0.87513 0.37513 0.50000 1.00000
  S3 S 0.25186 0.25186 0.00000 1.00000
  S4 S 0.74814 0.74814 0.00000 1.00000
  S5 S 0.12487 0.62487 0.50000 1.00000
  S6 S 0.62487 0.12487 0.50000 1.00000
  S7 S 0.00000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.50000 0.00000 1.00000
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