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NdEr5S6

Alexandria ALEX

Alex-ID: agm033291610 · Space group: C2/m (#12)

Basic Information

Formula
NdEr5S6
Alex-ID
agm033291610
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.65
ų
Cell a
8.7095
Å
Cell b
8.7095
Å
Cell c
7.8313
Å
α angle
77.13
°
β angle
102.87
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr5S6
Nd
1.00 · 8.3%
Er
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.2965
eV/atom
Corrected total energy
-79.9090
eV
Raw total energy
-75.9282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
5.3464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

NdEr4S5 ErS

Computed at

2025-03-02 04:20:02

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: agm033291610).

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 agm033291610
data_agm033291610
_cell_length_a     8.70949
_cell_length_b     8.70949
_cell_length_c     7.83132
_cell_angle_alpha  77.12949
_cell_angle_beta   102.87051
_cell_angle_gamma  154.20633
_cell_volume       251.64896
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83488 0.16512 0.16892 1.00000
  Er2 Er 0.16512 0.83488 0.83108 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.83684 0.16316 0.66619 1.00000
  Er5 Er 0.16316 0.83684 0.33381 1.00000
  S1 S 0.32733 0.67267 0.41294 1.00000
  S2 S 0.66746 0.33254 0.08374 1.00000
  S3 S 0.67267 0.32733 0.58706 1.00000
  S4 S 0.00116 0.99884 0.76338 1.00000
  S5 S 0.99884 0.00116 0.23662 1.00000
  S6 S 0.33254 0.66746 0.91626 1.00000
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