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CeNd2(ErS2)3

Alexandria ALEX

Alex-ID: agm034394768 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(ErS2)3
Alex-ID
agm034394768
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.38
ų
Cell a
6.8062
Å
Cell b
6.8062
Å
Cell c
6.9525
Å
α angle
80.59
°
β angle
80.59
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(ErS2)3
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.3360
eV/atom
Corrected total energy
-81.9634
eV
Raw total energy
-77.9826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.0633
Total magnetisation
0.7060
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd2Er3S5 CeNd3S4 CeEr2S3

Computed at

2024-11-09 03:04:39.460548

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: agm034394768).

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 agm034394768
data_agm034394768
_cell_length_a     6.80616
_cell_length_b     6.80616
_cell_length_c     6.95253
_cell_angle_alpha  80.59425
_cell_angle_beta   80.59425
_cell_angle_gamma  120.06981
_cell_volume       263.38044
_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 0.00000 1.00000
  Nd1 Nd 0.66723 0.33277 0.00000 1.00000
  Nd2 Nd 0.33277 0.66723 0.00000 1.00000
  Er1 Er 0.83050 0.16950 0.50000 1.00000
  Er2 Er 0.16950 0.83050 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  S1 S 0.58037 0.91081 0.26702 1.00000
  S2 S 0.75884 0.75884 0.73094 1.00000
  S3 S 0.41963 0.08919 0.73298 1.00000
  S4 S 0.91081 0.58037 0.26702 1.00000
  S5 S 0.24116 0.24116 0.26906 1.00000
  S6 S 0.08919 0.41963 0.73298 1.00000
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