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Nd8Si4Se

Alexandria ALEX

Alex-ID: agm097542872 · Space group: Pm (#6)

Basic Information

Formula
Nd8Si4Se
Alex-ID
agm097542872
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
369.37
ų
Cell a
4.2720
Å
Cell b
10.0299
Å
Cell c
9.8050
Å
α angle
61.55
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Si4Se
Nd
8.00 · 61.5%
Si
4.00 · 30.8%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.5998
eV/atom
Corrected total energy
-71.1591
eV
Raw total energy
-71.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
12.5171
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

Nd3SiSe2 Nd3Si2 Nd

Computed at

2025-06-18 20:45:55

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: agm097542872).

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 agm097542872
data_agm097542872
_cell_length_a     4.27203
_cell_length_b     10.02993
_cell_length_c     9.80497
_cell_angle_alpha  61.54611
_cell_angle_beta   89.98616
_cell_angle_gamma  90.00587
_cell_volume       369.37441
_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 0.65360 0.35135 0.11020 1.00000
  Nd2 Nd 0.65374 0.74496 0.14102 1.00000
  Nd3 Nd 0.15400 0.67270 0.48780 1.00000
  Nd4 Nd 0.65395 0.06682 0.72807 1.00000
  Nd5 Nd 0.65442 0.99122 0.36945 1.00000
  Nd6 Nd 0.15389 0.32510 0.41079 1.00000
  Nd7 Nd 0.15360 0.31837 0.81479 1.00000
  Nd8 Nd 0.65395 0.67315 0.78829 1.00000
  Si1 Si 0.15385 0.83716 0.89023 1.00000
  Si2 Si 0.15370 0.56873 0.07394 1.00000
  Si3 Si 0.65381 0.43229 0.55239 1.00000
  Si4 Si 0.15415 0.92238 0.60861 1.00000
  Se1 Se 0.65336 0.09578 0.02441 1.00000
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