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Nd6SiSe5

Alexandria ALEX

Alex-ID: agm035693236 · Space group: C2/m (#12)

Basic Information

Formula
Nd6SiSe5
Alex-ID
agm035693236
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.97
ų
Cell a
9.5220
Å
Cell b
9.5220
Å
Cell c
8.4911
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SiSe5
Nd
6.00 · 50.0%
Si
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.6945
eV/atom
Corrected total energy
-71.8438
eV
Raw total energy
-71.8438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1027
eV
DOS at Fermi level
3.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd6SiSe5

Computed at

2025-03-02 03:31:59

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: agm035693236).

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 agm035693236
data_agm035693236
_cell_length_a     9.52201
_cell_length_b     9.52201
_cell_length_c     8.49111
_cell_angle_alpha  77.03327
_cell_angle_beta   102.96673
_cell_angle_gamma  154.29414
_cell_volume       324.97098
_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 0.34022 0.65978 0.42114 1.00000
  Nd2 Nd 0.66370 0.33630 0.08205 1.00000
  Nd3 Nd 0.65978 0.34022 0.57886 1.00000
  Nd4 Nd 0.00013 0.99987 0.73846 1.00000
  Nd5 Nd 0.99987 0.00013 0.26154 1.00000
  Nd6 Nd 0.33630 0.66370 0.91795 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.83113 0.16887 0.16481 1.00000
  Se2 Se 0.16887 0.83113 0.83519 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.83120 0.16880 0.66728 1.00000
  Se5 Se 0.16880 0.83120 0.33272 1.00000
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