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Nd4SnSe2

Alexandria ALEX

Alex-ID: agm003453064 · Space group: Cmcm (#63)

Basic Information

Formula
Nd4SnSe2
Alex-ID
agm003453064
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
422.60
ų
Cell a
4.3335
Å
Cell b
7.1868
Å
Cell c
14.2313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SnSe2
Nd
8.00 · 57.1%
Sn
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.2840
eV/atom
Corrected total energy
-78.1224
eV
Raw total energy
-78.1224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
10.5159
Total magnetisation
0.9029
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Nd10Sn6Se Nd NdSe

Computed at

2022-02-19 14:48:00.317938

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: agm003453064).

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 agm003453064
data_agm003453064
_cell_length_a     4.33353
_cell_length_b     7.18685
_cell_length_c     14.23129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.54714
_cell_volume       422.60153
_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 0.77130 0.54260 0.12194 1.00000
  Nd2 Nd 0.77130 0.54260 0.37806 1.00000
  Nd3 Nd 0.22870 0.45740 0.87806 1.00000
  Nd4 Nd 0.22870 0.45740 0.62194 1.00000
  Nd5 Nd 0.94155 0.88309 0.75000 1.00000
  Nd6 Nd 0.05845 0.11691 0.25000 1.00000
  Nd7 Nd 0.50000 0.00000 0.00000 1.00000
  Nd8 Nd 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.60770 0.21541 0.75000 1.00000
  Sn2 Sn 0.39230 0.78459 0.25000 1.00000
  Se1 Se 0.13596 0.27192 0.43921 1.00000
  Se2 Se 0.86404 0.72808 0.93921 1.00000
  Se3 Se 0.13596 0.27192 0.06079 1.00000
  Se4 Se 0.86404 0.72808 0.56079 1.00000
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