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NdY4Se5

Alexandria ALEX

Alex-ID: agm014283173 · Space group: C2/m (#12)

Basic Information

Formula
NdY4Se5
Alex-ID
agm014283173
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.36
ų
Cell a
7.1495
Å
Cell b
7.1495
Å
Cell c
10.1332
Å
α angle
61.56
°
β angle
118.44
°
γ angle
146.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY4Se5
Nd
1.00 · 10.0%
Y
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.7814
eV/atom
Corrected total energy
-65.8916
eV
Raw total energy
-65.8916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_1052_spg12

Decomposition

NdY4Se5

Computed at

2025-01-19 06:31:30

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: agm014283173).

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 agm014283173
data_agm014283173
_cell_length_a     7.14948
_cell_length_b     7.14948
_cell_length_c     10.13317
_cell_angle_alpha  61.56161
_cell_angle_beta   118.43839
_cell_angle_gamma  146.76189
_cell_volume       246.36074
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.40255 0.59745 0.60487 1.00000
  Y2 Y 0.79569 0.20431 0.20002 1.00000
  Y3 Y 0.20431 0.79569 0.79998 1.00000
  Y4 Y 0.59745 0.40255 0.39513 1.00000
  Se1 Se 0.79625 0.20375 0.69158 1.00000
  Se2 Se 0.20375 0.79625 0.30842 1.00000
  Se3 Se 0.60528 0.39472 0.89575 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.39472 0.60528 0.10425 1.00000
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