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HEAS Data Platform · Materials Science Database

Ba4Al2Si3NiO14

Alexandria ALEX

Alex-ID: agm010843763 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba4Al2Si3NiO14
Alex-ID
agm010843763
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
373.89
ų
Cell a
5.5645
Å
Cell b
8.1360
Å
Cell c
8.2589
Å
α angle
90.36
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Al2Si3NiO14
Ba
4.00 · 16.7%
Al
2.00 · 8.3%
Si
3.00 · 12.5%
Ni
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-3.1842
eV/atom
Corrected total energy
-183.0718
eV
Raw total energy
-171.0757
eV

Electronic Structure

Indirect band gap
3.6252
eV
Direct band gap
3.6509
eV
DOS at Fermi level
0.0000
Total magnetisation
2.1214
μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

BaAl2O4 BaSiO3 NiO

Computed at

2024-04-08 11:39:23

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: agm010843763).

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 agm010843763
data_agm010843763
_cell_length_a     5.56450
_cell_length_b     8.13596
_cell_length_c     8.25891
_cell_angle_alpha  90.35691
_cell_angle_beta   90.01498
_cell_angle_gamma  90.00839
_cell_volume       373.89421
_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
  Ba1 Ba 0.51570 0.33291 0.17117 1.00000
  Ba2 Ba 0.49351 0.16842 0.65341 1.00000
  Ba3 Ba 0.50799 0.65963 0.83286 1.00000
  Ba4 Ba 0.49460 0.84045 0.33537 1.00000
  Al1 Al 0.99303 0.99919 0.99912 1.00000
  Al2 Al 0.97233 0.13561 0.35780 1.00000
  Si1 Si 0.03380 0.35589 0.86865 1.00000
  Si2 Si 0.96270 0.86412 0.64299 1.00000
  Si3 Si 0.03228 0.64499 0.13074 1.00000
  Ni1 Ni 0.00795 0.49985 0.50065 1.00000
  O1 O 0.13507 0.49646 0.00435 1.00000
  O2 O 0.85891 0.99454 0.50688 1.00000
  O3 O 0.28405 0.13526 0.35619 1.00000
  O4 O 0.74401 0.35360 0.86619 1.00000
  O5 O 0.25417 0.86093 0.64786 1.00000
  O6 O 0.74255 0.65078 0.12650 1.00000
  O7 O 0.81867 0.31889 0.41555 1.00000
  O8 O 0.15733 0.17831 0.92899 1.00000
  O9 O 0.83077 0.68823 0.59743 1.00000
  O10 O 0.16133 0.81825 0.06191 1.00000
  O11 O 0.16057 0.60067 0.30349 1.00000
  O12 O 0.83878 0.92725 0.81967 1.00000
  O13 O 0.16985 0.41040 0.70088 1.00000
  O14 O 0.83005 0.06538 0.17136 1.00000
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