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Ce2NdErS4

Alexandria ALEX

Alex-ID: agm040492337 · Space group: Imma (#74)

Basic Information

Formula
Ce2NdErS4
Alex-ID
agm040492337
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
361.66
ų
Cell a
7.9968
Å
Cell b
7.9968
Å
Cell c
7.9968
Å
α angle
120.20
°
β angle
119.78
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdErS4
Ce
4.00 · 25.0%
Nd
2.00 · 12.5%
Er
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.3489
eV/atom
Corrected total energy
-113.0079
eV
Raw total energy
-107.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
22.6131
Total magnetisation
2.9170
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ce3NdS4 CeNd3S4 CeEr2S3

Computed at

2025-03-09 07:56:10

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: agm040492337).

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 agm040492337
data_agm040492337
_cell_length_a     7.99683
_cell_length_b     7.99683
_cell_length_c     7.99683
_cell_angle_alpha  120.19916
_cell_angle_beta   119.77902
_cell_angle_gamma  90.01928
_cell_volume       361.66147
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  S1 S 0.25963 0.74877 0.51086 1.00000
  S2 S 0.73791 0.74877 0.98914 1.00000
  S3 S 0.26209 0.25123 0.01086 1.00000
  S4 S 0.74037 0.25123 0.48914 1.00000
  S5 S 0.74434 0.74194 0.49760 1.00000
  S6 S 0.74434 0.24673 0.00240 1.00000
  S7 S 0.25566 0.75327 0.99760 1.00000
  S8 S 0.25566 0.25806 0.50240 1.00000
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