Nd9Fe(SiSe7)3

Alexandria ALEX

Alex-ID: agm021073005 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

Nd9Fe(SiSe7)3

Alex-ID

agm021073005

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

1,763.16

Å³

Cell a

12.1889

Cell b

12.1889

Cell c

12.1889

α angle

97.27

β angle

97.27

γ angle

97.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd9Fe(SiSe7)3

18.00 · 26.5%

2.00 · 2.9%

6.00 · 8.8%

42.00 · 61.8%

Energy & Stability

Energy above hull

0.0282

eV/atom

Formation energy

-1.3781

eV/atom

Corrected total energy

-375.6840

Raw total energy

-375.6840

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.9449

Total magnetisation

1.9630

μB

Additional Information

Prototype ID

AB3C9D21_0_spg146

Decomposition

Nd2Se3 Nd4(SiSe4)3 FeSi FeSe2

Computed at

2025-01-13 20:13:23

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: agm021073005).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021073005
data_agm021073005
_cell_length_a     12.18894
_cell_length_b     12.18894
_cell_length_c     12.18894
_cell_angle_alpha  97.26699
_cell_angle_beta   97.26699
_cell_angle_gamma  97.26699
_cell_volume       1763.15782
_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 0.66196 0.88219 0.02392 1.00000
  Nd2 Nd 0.98318 0.21694 0.34480 1.00000
  Nd3 Nd 0.33739 0.55474 0.68021 1.00000
  Nd4 Nd 0.55474 0.68021 0.33739 1.00000
  Nd5 Nd 0.88219 0.02392 0.66196 1.00000
  Nd6 Nd 0.21694 0.34480 0.98318 1.00000
  Nd7 Nd 0.34480 0.98318 0.21694 1.00000
  Nd8 Nd 0.68021 0.33739 0.55474 1.00000
  Nd9 Nd 0.02392 0.66196 0.88219 1.00000
  Nd10 Nd 0.55097 0.32113 0.18920 1.00000
  Nd11 Nd 0.87813 0.65413 0.51653 1.00000
  Nd12 Nd 0.21256 0.99373 0.86902 1.00000
  Nd13 Nd 0.65413 0.51653 0.87813 1.00000
  Nd14 Nd 0.99373 0.86902 0.21256 1.00000
  Nd15 Nd 0.32113 0.18920 0.55097 1.00000
  Nd16 Nd 0.86902 0.21256 0.99373 1.00000
  Nd17 Nd 0.18920 0.55097 0.32113 1.00000
  Nd18 Nd 0.51653 0.87813 0.65413 1.00000
  Fe1 Fe 0.75739 0.75739 0.75739 1.00000
  Fe2 Fe 0.25701 0.25701 0.25701 1.00000
  Si1 Si 0.04906 0.38550 0.71129 1.00000
  Si2 Si 0.38550 0.71129 0.04906 1.00000
  Si3 Si 0.71129 0.04906 0.38550 1.00000
  Si4 Si 0.55244 0.21212 0.88129 1.00000
  Si5 Si 0.88129 0.55244 0.21212 1.00000
  Si6 Si 0.21212 0.88129 0.55244 1.00000
  Se1 Se 0.48989 0.39155 0.65589 1.00000
  Se2 Se 0.81810 0.72711 0.95562 1.00000
  Se3 Se 0.16111 0.07923 0.31747 1.00000
  Se4 Se 0.72711 0.95562 0.81810 1.00000
  Se5 Se 0.07923 0.31747 0.16111 1.00000
  Se6 Se 0.39155 0.65589 0.48989 1.00000
  Se7 Se 0.31747 0.16111 0.07923 1.00000
  Se8 Se 0.65589 0.48989 0.39155 1.00000
  Se9 Se 0.95562 0.81810 0.72711 1.00000
  Se10 Se 0.03737 0.13322 0.87044 1.00000
  Se11 Se 0.35165 0.43684 0.20904 1.00000
  Se12 Se 0.70644 0.79609 0.55655 1.00000
  Se13 Se 0.79609 0.55655 0.70644 1.00000
  Se14 Se 0.13322 0.87044 0.03737 1.00000
  Se15 Se 0.43684 0.20904 0.35165 1.00000
  Se16 Se 0.20904 0.35165 0.43684 1.00000
  Se17 Se 0.55655 0.70644 0.79609 1.00000
  Se18 Se 0.87044 0.03737 0.13322 1.00000
  Se19 Se 0.26425 0.58830 0.92064 1.00000
  Se20 Se 0.58830 0.92064 0.26425 1.00000
  Se21 Se 0.92064 0.26425 0.58830 1.00000
  Se22 Se 0.42304 0.08770 0.76243 1.00000
  Se23 Se 0.76243 0.42304 0.08770 1.00000
  Se24 Se 0.08770 0.76243 0.42304 1.00000
  Se25 Se 0.08358 0.55719 0.65266 1.00000
  Se26 Se 0.41511 0.88676 0.99540 1.00000
  Se27 Se 0.73409 0.22379 0.33173 1.00000
  Se28 Se 0.22379 0.33173 0.73409 1.00000
  Se29 Se 0.55719 0.65266 0.08358 1.00000
  Se30 Se 0.88676 0.99540 0.41511 1.00000
  Se31 Se 0.99540 0.41511 0.88676 1.00000
  Se32 Se 0.33173 0.73409 0.22379 1.00000
  Se33 Se 0.65266 0.08358 0.55719 1.00000
  Se34 Se 0.62595 0.13720 0.03326 1.00000
  Se35 Se 0.95219 0.47433 0.36404 1.00000
  Se36 Se 0.27673 0.80675 0.70936 1.00000
  Se37 Se 0.47433 0.36404 0.95219 1.00000
  Se38 Se 0.80675 0.70936 0.27673 1.00000
  Se39 Se 0.13720 0.03326 0.62595 1.00000
  Se40 Se 0.70936 0.27673 0.80675 1.00000
  Se41 Se 0.03326 0.62595 0.13720 1.00000
  Se42 Se 0.36404 0.95219 0.47433 1.00000

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