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Nd3NiSe2

Alexandria ALEX

Alex-ID: agm040406337 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3NiSe2
Alex-ID
agm040406337
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.68
ų
Cell a
9.3865
Å
Cell b
9.3865
Å
Cell c
9.3865
Å
α angle
154.18
°
β angle
154.18
°
γ angle
36.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3NiSe2
Nd
3.00 · 50.0%
Ni
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-1.2593
eV/atom
Corrected total energy
-34.6377
eV
Raw total energy
-34.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8739
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_648_spg12

Decomposition

Nd6NiSe5 NdNi

Computed at

2025-04-14 05:08:19

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: agm040406337).

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 agm040406337
data_agm040406337
_cell_length_a     9.38648
_cell_length_b     9.38648
_cell_length_c     9.38648
_cell_angle_alpha  154.17914
_cell_angle_beta   154.17914
_cell_angle_gamma  36.83927
_cell_volume       156.67570
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.16059 0.16059 0.00000 1.00000
  Nd3 Nd 0.83941 0.83941 1.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32943 0.32943 0.00000 1.00000
  Se2 Se 0.67057 0.67057 1.00000 1.00000
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