Al4Si5(NiO9)2

Alexandria ALEX

Alex-ID: agm008647429 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Al4Si5(NiO9)2

Alex-ID

agm008647429

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

794.63

Å³

Cell a

9.4647

Cell b

9.7834

Cell c

9.8542

α angle

60.56

β angle

89.91

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al4Si5(NiO9)2

8.00 · 13.8%

10.00 · 17.2%

4.00 · 6.9%

36.00 · 62.1%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-2.9948

eV/atom

Corrected total energy

-459.5222

Raw total energy

-425.5837

Electronic Structure

Indirect band gap

3.6809

Direct band gap

3.6829

DOS at Fermi level

0.0000

Total magnetisation

7.9371

μB

Additional Information

Prototype ID

A2B4C5D18_8_spg1

Decomposition

Al4Si5(NiO9)2

Computed at

2025-01-06 10:13:09

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: agm008647429).

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 agm008647429
data_agm008647429
_cell_length_a     9.46472
_cell_length_b     9.78338
_cell_length_c     9.85419
_cell_angle_alpha  60.55908
_cell_angle_beta   89.91019
_cell_angle_gamma  89.95896
_cell_volume       794.63322
_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
  Al1 Al 0.75121 0.50169 0.99836 1.00000
  Al2 Al 0.75146 0.49864 0.50318 1.00000
  Al3 Al 0.24973 0.49845 0.50258 1.00000
  Al4 Al 0.24732 0.99862 0.50486 1.00000
  Al5 Al 0.75024 0.99891 0.50342 1.00000
  Al6 Al 0.99972 0.36363 0.89301 1.00000
  Al7 Al 0.99889 0.88473 0.74134 1.00000
  Al8 Al 0.50050 0.74462 0.89320 1.00000
  Si1 Si 0.49922 0.26666 0.10190 1.00000
  Si2 Si 0.00002 0.10324 0.26744 1.00000
  Si3 Si 0.99993 0.62373 0.11399 1.00000
  Si4 Si 0.50082 0.62820 0.26806 1.00000
  Si5 Si 0.49814 0.11660 0.61842 1.00000
  Si6 Si 0.00198 0.72971 0.38135 1.00000
  Si7 Si 0.00238 0.26615 0.61649 1.00000
  Si8 Si 0.49758 0.89751 0.36942 1.00000
  Si9 Si 0.49981 0.37629 0.73325 1.00000
  Si10 Si 0.24919 0.50192 0.99850 1.00000
  Ni1 Ni 0.24949 0.33213 0.33350 1.00000
  Ni2 Ni 0.75123 0.33249 0.33364 1.00000
  Ni3 Ni 0.25023 0.66689 0.67210 1.00000
  Ni4 Ni 0.75095 0.66382 0.67634 1.00000
  O1 O 0.99948 0.21224 0.08378 1.00000
  O2 O 0.48946 0.07962 0.22246 1.00000
  O3 O 0.35253 0.35295 0.12375 1.00000
  O4 O 0.63803 0.34519 0.13591 1.00000
  O5 O 0.14848 0.51562 0.13176 1.00000
  O6 O 0.86124 0.50939 0.14453 1.00000
  O7 O 0.14246 0.13532 0.34614 1.00000
  O8 O 0.85828 0.13417 0.34752 1.00000
  O9 O 0.50319 0.69954 0.08521 1.00000
  O10 O 0.00898 0.67825 0.24569 1.00000
  O11 O 0.35797 0.14657 0.50654 1.00000
  O12 O 0.64114 0.14457 0.51126 1.00000
  O13 O 0.64154 0.51785 0.34990 1.00000
  O14 O 0.35941 0.51716 0.34832 1.00000
  O15 O 0.14177 0.35219 0.50110 1.00000
  O16 O 0.85854 0.34848 0.50932 1.00000
  O17 O 0.49700 0.77061 0.30949 1.00000
  O18 O 0.00324 0.08356 0.67636 1.00000
  O19 O 0.00221 0.91754 0.31229 1.00000
  O20 O 0.49684 0.24000 0.68474 1.00000
  O21 O 0.14353 0.65303 0.48925 1.00000
  O22 O 0.85788 0.65481 0.48394 1.00000
  O23 O 0.35769 0.48401 0.65711 1.00000
  O24 O 0.64229 0.48154 0.65716 1.00000
  O25 O 0.35857 0.86704 0.47920 1.00000
  O26 O 0.64042 0.87267 0.47030 1.00000
  O27 O 0.01161 0.31366 0.74967 1.00000
  O28 O 0.49903 0.30176 0.92227 1.00000
  O29 O 0.14980 0.85271 0.65609 1.00000
  O30 O 0.84777 0.85534 0.65554 1.00000
  O31 O 0.15508 0.47596 0.87635 1.00000
  O32 O 0.85560 0.48555 0.86228 1.00000
  O33 O 0.34555 0.64860 0.87791 1.00000
  O34 O 0.64201 0.64955 0.86248 1.00000
  O35 O 0.49232 0.94063 0.75775 1.00000
  O36 O 0.99901 0.76765 0.94233 1.00000

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