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Nd5SnSe4

Alexandria ALEX

Alex-ID: agm006089463 · Space group: I4/m (#87)

Basic Information

Formula
Nd5SnSe4
Alex-ID
agm006089463
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
281.02
ų
Cell a
6.0718
Å
Cell b
7.4498
Å
Cell c
7.4498
Å
α angle
80.44
°
β angle
65.95
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SnSe4
Nd
5.00 · 50.0%
Sn
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.6317
eV/atom
Corrected total energy
-58.1438
eV
Raw total energy
-58.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Nd4SnSe3 NdSe

Computed at

2023-10-18 02:26:10

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: agm006089463).

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 agm006089463
data_agm006089463
_cell_length_a     6.07183
_cell_length_b     7.44976
_cell_length_c     7.44976
_cell_angle_alpha  80.44054
_cell_angle_beta   65.95098
_cell_angle_gamma  65.95097
_cell_volume       281.01768
_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 0.90113 0.40552 0.79429 1.00000
  Nd2 Nd 0.30664 0.79429 0.59448 1.00000
  Nd3 Nd 0.69541 0.20571 0.40552 1.00000
  Nd4 Nd 0.10093 0.59448 0.20571 1.00000
  Nd5 Nd 0.50102 0.00000 1.00000 1.00000
  Sn1 Sn 0.00104 0.00000 1.00000 1.00000
  Se1 Se 0.39783 0.40263 0.80377 1.00000
  Se2 Se 0.80046 0.80377 0.59737 1.00000
  Se3 Se 0.20160 0.19623 0.40263 1.00000
  Se4 Se 0.60423 0.59737 0.19623 1.00000
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