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Nd5Se6

Alexandria ALEX

Alex-ID: agm003292811 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Se6
Alex-ID
agm003292811
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.13
ų
Cell a
7.3194
Å
Cell b
7.2986
Å
Cell c
7.2796
Å
α angle
80.36
°
β angle
70.48
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Se6
Nd
5.00 · 45.5%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8835
eV/atom
Corrected total energy
-65.5235
eV
Raw total energy
-65.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_27_spg12

Decomposition

Nd5Se6

Computed at

2022-01-17 03:22:28.977200

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: agm003292811).

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 agm003292811
data_agm003292811
_cell_length_a     7.31940
_cell_length_b     7.29857
_cell_length_c     7.27962
_cell_angle_alpha  80.35535
_cell_angle_beta   70.48092
_cell_angle_gamma  59.90557
_cell_volume       317.12742
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.33458 0.33084 0.00000 1.00000
  Nd3 Nd 0.66542 0.66916 0.00000 1.00000
  Nd4 Nd 0.16424 0.67152 0.50000 1.00000
  Nd5 Nd 0.83576 0.32848 0.50000 1.00000
  Se1 Se 0.75304 0.00000 0.75583 1.00000
  Se2 Se 0.24696 1.00000 0.24417 1.00000
  Se3 Se 0.41312 0.66957 0.75138 1.00000
  Se4 Se 0.91731 0.66957 0.24862 1.00000
  Se5 Se 0.58688 0.33043 0.24862 1.00000
  Se6 Se 0.08269 0.33043 0.75138 1.00000
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