Na4Al3Si3NO14

Alexandria ALEX

Alex-ID: agm003273663 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Na4Al3Si3NO14

Alex-ID

agm003273663

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

733.42

Å³

Cell a

8.9092

Cell b

9.0311

Cell c

9.1155

α angle

90.00

β angle

90.34

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Al3Si3NO14

8.00 · 16.0%

6.00 · 12.0%

2.00 · 4.0%

28.00 · 56.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.8739

eV/atom

Corrected total energy

-363.9940

Raw total energy

-344.3298

Electronic Structure

Indirect band gap

2.7568

Direct band gap

2.7569

DOS at Fermi level

0.0000

Total magnetisation

0.1188

μB

Additional Information

Prototype ID

AB3C3D4E14_1_spg3

Decomposition

Na4Al3Si3NO14

Computed at

2022-05-14 22:54:33.998833

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: agm003273663).

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 agm003273663
data_agm003273663
_cell_length_a     8.90920
_cell_length_b     9.03113
_cell_length_c     9.11547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.34042
_cell_angle_gamma  90.00000
_cell_volume       733.41865
_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
  Na1 Na 0.81722 0.81646 0.19300 1.00000
  Na2 Na 0.18278 0.81646 0.80700 1.00000
  Na3 Na 0.67476 0.68881 0.68560 1.00000
  Na4 Na 0.32524 0.68881 0.31440 1.00000
  Na5 Na 0.68294 0.31650 0.30734 1.00000
  Na6 Na 0.31706 0.31650 0.69266 1.00000
  Na7 Na 0.82507 0.18839 0.81470 1.00000
  Na8 Na 0.17493 0.18839 0.18530 1.00000
  Al1 Al 0.49966 0.00425 0.24923 1.00000
  Al2 Al 0.50034 0.00425 0.75077 1.00000
  Al3 Al 0.00000 0.75236 0.50000 1.00000
  Al4 Al 0.24939 0.50431 0.00101 1.00000
  Al5 Al 0.75061 0.50431 0.99899 1.00000
  Al6 Al 0.00000 0.25522 0.50000 1.00000
  Si1 Si 0.74929 0.00395 0.50172 1.00000
  Si2 Si 0.25071 0.00395 0.49828 1.00000
  Si3 Si 0.50000 0.75597 0.00000 1.00000
  Si4 Si 0.99879 0.50399 0.74913 1.00000
  Si5 Si 0.00121 0.50399 0.25087 1.00000
  Si6 Si 0.50000 0.25270 0.00000 1.00000
  N1 N 0.00000 0.95286 0.00000 1.00000
  N2 N 0.50000 0.45352 0.50000 1.00000
  O1 O 0.65157 0.94505 0.64243 1.00000
  O2 O 0.34843 0.94505 0.35757 1.00000
  O3 O 0.84780 0.86246 0.44394 1.00000
  O4 O 0.15220 0.86246 0.55606 1.00000
  O5 O 0.55981 0.85577 0.13906 1.00000
  O6 O 0.44019 0.85577 0.86094 1.00000
  O7 O 0.64126 0.65614 0.94176 1.00000
  O8 O 0.35874 0.65614 0.05824 1.00000
  O9 O 0.93948 0.64353 0.64899 1.00000
  O10 O 0.06052 0.64353 0.35101 1.00000
  O11 O 0.86174 0.56256 0.14848 1.00000
  O12 O 0.13826 0.56256 0.85152 1.00000
  O13 O 0.53858 0.52857 0.38813 1.00000
  O14 O 0.46142 0.52857 0.61187 1.00000
  O15 O 0.85713 0.44507 0.84737 1.00000
  O16 O 0.14287 0.44507 0.15263 1.00000
  O17 O 0.94102 0.36507 0.35056 1.00000
  O18 O 0.05898 0.36507 0.64944 1.00000
  O19 O 0.64240 0.35247 0.05661 1.00000
  O20 O 0.35760 0.35247 0.94339 1.00000
  O21 O 0.44045 0.15352 0.13906 1.00000
  O22 O 0.55955 0.15352 0.86094 1.00000
  O23 O 0.84944 0.14508 0.55920 1.00000
  O24 O 0.15056 0.14508 0.44080 1.00000
  O25 O 0.64805 0.06280 0.36271 1.00000
  O26 O 0.35195 0.06280 0.63729 1.00000
  O27 O 0.03853 0.02794 0.88812 1.00000
  O28 O 0.96147 0.02794 0.11188 1.00000

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