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Nd6Si2PSe3

Alexandria ALEX

Alex-ID: agm004598640 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Si2PSe3
Alex-ID
agm004598640
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.03
ų
Cell a
4.2363
Å
Cell b
8.5356
Å
Cell c
9.5224
Å
α angle
103.43
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Si2PSe3
Nd
6.00 · 50.0%
Si
2.00 · 16.7%
P
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.4648
eV/atom
Corrected total energy
-72.9396
eV
Raw total energy
-72.9396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd3SiSe2 Nd2PSe NdSi

Computed at

2022-06-29 16:39:51.415134

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: agm004598640).

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 agm004598640
data_agm004598640
_cell_length_a     4.23628
_cell_length_b     8.53563
_cell_length_c     9.52240
_cell_angle_alpha  103.42876
_cell_angle_beta   102.85224
_cell_angle_gamma  90.00000
_cell_volume       326.03387
_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 0.33695 0.90998 0.67389 1.00000
  Nd2 Nd 0.66872 0.57714 0.33743 1.00000
  Nd3 Nd 0.66305 0.09002 0.32611 1.00000
  Nd4 Nd 0.00346 0.24030 0.00691 1.00000
  Nd5 Nd 0.99654 0.75970 0.99309 1.00000
  Nd6 Nd 0.33128 0.42286 0.66257 1.00000
  Si1 Si 0.83386 0.66768 0.66773 1.00000
  Si2 Si 0.16614 0.33232 0.33227 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83391 0.16575 0.66781 1.00000
  Se3 Se 0.16609 0.83425 0.33219 1.00000
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