Nd4AlSi5(NO)7

Alexandria ALEX

Alex-ID: agm005265598 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd4AlSi5(NO)7

Alex-ID

agm005265598

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

980.54

Å³

Cell a

6.7938

Cell b

6.8403

Cell c

21.1337

α angle

92.30

β angle

91.77

γ angle

91.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd4AlSi5(NO)7

12.00 · 16.7%

3.00 · 4.2%

15.00 · 20.8%

21.00 · 29.2%

Energy & Stability

Energy above hull

0.4741

eV/atom

Formation energy

-2.0450

eV/atom

Corrected total energy

-568.2176

Raw total energy

-553.4695

Electronic Structure

Indirect band gap

0.8477

Direct band gap

0.9205

DOS at Fermi level

-0.1793

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C5D7E7_2_spg1

Decomposition

AlN Si3N4 Nd3Si6N11 Nd2SiO5

Computed at

2024-10-06 15:40:34

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: agm005265598).

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 agm005265598
data_agm005265598
_cell_length_a     6.79381
_cell_length_b     6.84032
_cell_length_c     21.13368
_cell_angle_alpha  92.30322
_cell_angle_beta   91.77184
_cell_angle_gamma  91.39877
_cell_volume       980.53574
_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 0.75998 0.43236 0.23478 1.00000
  Nd2 Nd 0.60009 0.40547 0.58772 1.00000
  Nd3 Nd 0.32692 0.33008 0.03967 1.00000
  Nd4 Nd 0.70118 0.42302 0.93130 1.00000
  Nd5 Nd 0.26154 0.33831 0.42931 1.00000
  Nd6 Nd 0.25420 0.28389 0.74370 1.00000
  Nd7 Nd 0.88848 0.62305 0.08770 1.00000
  Nd8 Nd 0.72949 0.70535 0.40449 1.00000
  Nd9 Nd 0.11377 0.58122 0.59301 1.00000
  Nd10 Nd 0.74601 0.57552 0.75784 1.00000
  Nd11 Nd 0.30129 0.67790 0.20731 1.00000
  Nd12 Nd 0.18103 0.65154 0.88765 1.00000
  Al1 Al 0.09905 0.87763 0.00918 1.00000
  Al2 Al 0.97448 0.10124 0.32336 1.00000
  Al3 Al 0.10053 0.11924 0.55487 1.00000
  Si1 Si 0.49402 0.09935 0.16357 1.00000
  Si2 Si 0.95384 0.98714 0.65989 1.00000
  Si3 Si 0.44709 0.91204 0.49673 1.00000
  Si4 Si 0.53927 0.88730 0.83756 1.00000
  Si5 Si 0.49072 0.78162 0.06029 1.00000
  Si6 Si 0.66780 0.89213 0.27425 1.00000
  Si7 Si 0.27976 0.81576 0.36253 1.00000
  Si8 Si 0.57094 0.88599 0.63185 1.00000
  Si9 Si 0.35988 0.75684 0.70536 1.00000
  Si10 Si 0.68021 0.87018 0.96732 1.00000
  Si11 Si 0.79054 0.23652 0.45780 1.00000
  Si12 Si 0.94535 0.17652 0.10978 1.00000
  Si13 Si 0.16167 0.24995 0.19422 1.00000
  Si14 Si 0.85426 0.16675 0.80591 1.00000
  Si15 Si 0.24260 0.14138 0.89132 1.00000
  N1 N 0.49365 0.75665 0.31620 1.00000
  N2 N 0.38523 0.52076 0.67044 1.00000
  N3 N 0.40847 0.33442 0.18634 1.00000
  N4 N 0.61950 0.27235 0.81833 1.00000
  N5 N 0.33160 0.12991 0.51179 1.00000
  N6 N 0.45073 0.12964 0.82895 1.00000
  N7 N 0.89971 0.83527 0.31521 1.00000
  N8 N 0.36161 0.74655 0.43658 1.00000
  N9 N 0.04805 0.69315 0.34005 1.00000
  N10 N 0.25383 0.68799 0.04324 1.00000
  N11 N 0.90445 0.73679 0.95981 1.00000
  N12 N 0.59031 0.72085 0.14412 1.00000
  N13 N 0.62964 0.88736 0.19179 1.00000
  N14 N 0.83728 0.58244 0.65069 1.00000
  N15 N 0.77812 0.77962 0.66730 1.00000
  N16 N 0.41673 0.72575 0.78383 1.00000
  N17 N 0.49912 0.77097 0.55990 1.00000
  N18 N 0.53004 0.75922 0.90484 1.00000
  N19 N 0.02668 0.49915 0.17913 1.00000
  N20 N 0.95013 0.31738 0.51842 1.00000
  N21 N 0.99507 0.39412 0.82109 1.00000
  O1 O 0.59917 0.51766 0.03277 1.00000
  O2 O 0.98044 0.32004 0.04933 1.00000
  O3 O 0.05530 0.25426 0.26540 1.00000
  O4 O 0.72898 0.21943 0.14347 1.00000
  O5 O 0.10945 0.18948 0.63821 1.00000
  O6 O 0.92226 0.24623 0.39396 1.00000
  O7 O 0.61226 0.39520 0.44963 1.00000
  O8 O 0.93114 0.12450 0.73192 1.00000
  O9 O 0.31774 0.36751 0.92230 1.00000
  O10 O 0.26851 0.01057 0.19871 1.00000
  O11 O 0.99815 0.89247 0.57680 1.00000
  O12 O 0.23407 0.04607 0.96513 1.00000
  O13 O 0.95677 0.95902 0.07493 1.00000
  O14 O 0.68224 0.00890 0.46290 1.00000
  O15 O 0.77905 0.92367 0.81753 1.00000
  O16 O 0.43661 0.02957 0.08810 1.00000
  O17 O 0.22864 0.05347 0.36067 1.00000
  O18 O 0.13642 0.84045 0.69312 1.00000
  O19 O 0.70003 0.12728 0.29172 1.00000
  O20 O 0.69461 0.10332 0.63032 1.00000
  O21 O 0.70218 0.10531 0.95469 1.00000

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