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Nd6Se8F

Alexandria ALEX

Alex-ID: agm072452249 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Se8F
Alex-ID
agm072452249
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.77
ų
Cell a
9.2182
Å
Cell b
9.2182
Å
Cell c
11.3747
Å
α angle
73.07
°
β angle
73.07
°
γ angle
27.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Se8F
Nd
6.00 · 40.0%
Se
8.00 · 53.3%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-2.0520
eV/atom
Corrected total energy
-88.7591
eV
Raw total energy
-88.7591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.7590
Total magnetisation
0.3294
μB

Additional Information

Prototype ID

AB6C8_536_spg71

Decomposition

NdSeF Nd5Se6 Nd2Se3

Computed at

2024-10-06 05:51:53.523679

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: agm072452249).

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 agm072452249
data_agm072452249
_cell_length_a     9.21824
_cell_length_b     9.21824
_cell_length_c     11.37469
_cell_angle_alpha  73.06765
_cell_angle_beta   73.06765
_cell_angle_gamma  27.07728
_cell_volume       419.77149
_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 0.59950 0.64730 0.55064 1.00000
  Nd2 Nd 0.72445 0.77405 0.18957 1.00000
  Nd3 Nd 0.03383 0.08425 0.14832 1.00000
  Nd4 Nd 0.35270 0.40050 0.44936 1.00000
  Nd5 Nd 0.22595 0.27555 0.81043 1.00000
  Nd6 Nd 0.91575 0.96617 0.85168 1.00000
  Se1 Se 0.63782 0.68842 0.99402 1.00000
  Se2 Se 0.31158 0.36218 0.00598 1.00000
  Se3 Se 0.19591 0.24455 0.38223 1.00000
  Se4 Se 0.08162 0.12903 0.72909 1.00000
  Se5 Se 0.41211 0.46122 0.67268 1.00000
  Se6 Se 0.75545 0.80409 0.61777 1.00000
  Se7 Se 0.87097 0.91838 0.27091 1.00000
  Se8 Se 0.53878 0.58789 0.32732 1.00000
  F1 F 0.96939 0.03061 0.00000 1.00000
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