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Nd3NbSe6

Alexandria ALEX

Alex-ID: agm003575263 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd3NbSe6
Alex-ID
agm003575263
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
577.80
ų
Cell a
7.0282
Å
Cell b
9.1692
Å
Cell c
9.1692
Å
α angle
102.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3NbSe6
Nd
6.00 · 30.0%
Nb
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
-1.4482
eV/atom
Corrected total energy
-119.6255
eV
Raw total energy
-119.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
6.6578
Total magnetisation
4.0506
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Nd6Nb5Se16 NbSe2 Nd2Se3

Computed at

2022-04-01 16:58:35.134799

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: agm003575263).

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 agm003575263
data_agm003575263
_cell_length_a     7.02821
_cell_length_b     9.16919
_cell_length_c     9.16919
_cell_angle_alpha  102.08114
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       577.80260
_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 0.48043 0.91532 0.72293 1.00000
  Nd2 Nd 0.98043 0.72293 0.91532 1.00000
  Nd3 Nd 0.38772 0.40300 0.59700 1.00000
  Nd4 Nd 0.88772 0.59700 0.40300 1.00000
  Nd5 Nd 0.98043 0.08468 0.27707 1.00000
  Nd6 Nd 0.48043 0.27707 0.08468 1.00000
  Nb1 Nb 0.02386 0.19855 0.80145 1.00000
  Nb2 Nb 0.52386 0.80145 0.19855 1.00000
  Se1 Se 0.18350 0.69357 0.63093 1.00000
  Se2 Se 0.68350 0.63093 0.69357 1.00000
  Se3 Se 0.20208 0.43474 0.90415 1.00000
  Se4 Se 0.70208 0.90415 0.43474 1.00000
  Se5 Se 0.17728 0.03471 0.96529 1.00000
  Se6 Se 0.66450 0.22106 0.77894 1.00000
  Se7 Se 0.16450 0.77894 0.22106 1.00000
  Se8 Se 0.67728 0.96529 0.03471 1.00000
  Se9 Se 0.20208 0.09585 0.56526 1.00000
  Se10 Se 0.70208 0.56526 0.09585 1.00000
  Se11 Se 0.18350 0.36907 0.30643 1.00000
  Se12 Se 0.68350 0.30643 0.36907 1.00000
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