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Nd2Er3S5

Alexandria ALEX

Alex-ID: agm040004284 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Er3S5
Alex-ID
agm040004284
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.43
ų
Cell a
6.8377
Å
Cell b
6.8377
Å
Cell c
9.7803
Å
α angle
61.40
°
β angle
118.60
°
γ angle
146.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er3S5
Nd
2.00 · 20.0%
Er
3.00 · 30.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-2.3151
eV/atom
Corrected total energy
-67.0214
eV
Raw total energy
-63.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_584_spg12

Decomposition

Nd2Er3S5

Computed at

2025-04-01 21:20:05

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: agm040004284).

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 agm040004284
data_agm040004284
_cell_length_a     6.83772
_cell_length_b     6.83772
_cell_length_c     9.78026
_cell_angle_alpha  61.39567
_cell_angle_beta   118.60433
_cell_angle_gamma  146.70587
_cell_volume       217.42634
_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 0.60486 0.39514 0.89912 1.00000
  Nd2 Nd 0.39514 0.60486 0.10088 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.80718 0.19282 0.70345 1.00000
  Er3 Er 0.19282 0.80718 0.29655 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.39554 0.60446 0.58980 1.00000
  S3 S 0.60446 0.39554 0.41020 1.00000
  S4 S 0.20284 0.79716 0.78311 1.00000
  S5 S 0.79716 0.20284 0.21689 1.00000
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