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Nd4SiSe3

Alexandria ALEX

Alex-ID: agm002242515 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd4SiSe3
Alex-ID
agm002242515
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.51
ų
Cell a
5.9918
Å
Cell b
5.9918
Å
Cell c
7.3700
Å
α angle
66.02
°
β angle
66.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SiSe3
Si
1.00 · 12.5%
Nd
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6275
eV/atom
Corrected total energy
-48.0041
eV
Raw total energy
-48.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
2.7199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Nd4SiSe3

Computed at

2018-07-05 16:37:12

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: agm002242515).

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 agm002242515
data_agm002242515
_cell_length_a     5.99181
_cell_length_b     5.99181
_cell_length_c     7.37004
_cell_angle_alpha  66.01859
_cell_angle_beta   66.01594
_cell_angle_gamma  90.00021
_cell_volume       216.51421
_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
  Si1 Si 0.00265 0.00246 0.99727 1.00000
  Nd1 Nd 0.24480 0.24461 0.51293 1.00000
  Nd2 Nd 0.76050 0.76041 0.48161 1.00000
  Nd3 Nd 0.00267 0.50247 0.99726 1.00000
  Nd4 Nd 0.50266 0.00246 0.99726 1.00000
  Se1 Se 0.50267 0.50246 0.99726 1.00000
  Se2 Se 0.75264 0.25259 0.49726 1.00000
  Se3 Se 0.25268 0.75245 0.49726 1.00000
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