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Nd2Er3Se5

Alexandria ALEX

Alex-ID: agm039892136 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Er3Se5
Alex-ID
agm039892136
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.29
ų
Cell a
17.0729
Å
Cell b
17.0729
Å
Cell c
17.0729
Å
α angle
13.80
°
β angle
13.80
°
γ angle
13.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er3Se5
Nd
2.00 · 20.0%
Er
3.00 · 30.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7618
eV/atom
Corrected total energy
-58.3038
eV
Raw total energy
-58.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_434_spg12

Decomposition

Nd2Er3Se5

Computed at

2025-01-07 00:56:32

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: agm039892136).

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 agm039892136
data_agm039892136
_cell_length_a     17.07292
_cell_length_b     17.07292
_cell_length_c     17.07292
_cell_angle_alpha  13.79687
_cell_angle_beta   13.79687
_cell_angle_gamma  13.79687
_cell_volume       246.29341
_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 0.09903 0.09903 0.09903 1.00000
  Nd2 Nd 0.90097 0.90097 0.90097 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.69931 0.69931 0.69931 1.00000
  Er3 Er 0.30069 0.30069 0.30069 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.19803 0.19803 0.19803 1.00000
  Se3 Se 0.80197 0.80197 0.80197 1.00000
  Se4 Se 0.39653 0.39653 0.39653 1.00000
  Se5 Se 0.60347 0.60347 0.60347 1.00000
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