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Al8CrSi10(NiO12)3

Alexandria ALEX

Alex-ID: agm010944786 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Al8CrSi10(NiO12)3
Alex-ID
agm010944786
Elements
5
Sites
58
Space group
C2 (#5)
Crystal system
monoclinic
Volume
800.71
ų
Cell a
9.9361
Å
Cell b
9.9361
Å
Cell c
9.4410
Å
α angle
90.05
°
β angle
89.95
°
γ angle
59.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8CrSi10(NiO12)3
Al
8.00 · 13.8%
Cr
1.00 · 1.7%
Si
10.00 · 17.2%
Ni
3.00 · 5.2%
O
36.00 · 62.1%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-3.0198
eV/atom
Corrected total energy
-464.8162
eV
Raw total energy
-431.0287
eV

Electronic Structure

Indirect band gap
2.1505
eV
Direct band gap
2.1508
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9676
μB

Additional Information

Prototype ID

AB3C8D10E36_0_spg5

Decomposition

Al2SiO5 Al4Si5(NiO9)2 Cr2O3 SiO2 Ni

Computed at

2024-12-10 07:43:48

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: agm010944786).

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 agm010944786
data_agm010944786
_cell_length_a     9.93611
_cell_length_b     9.93611
_cell_length_c     9.44096
_cell_angle_alpha  90.04869
_cell_angle_beta   89.95132
_cell_angle_gamma  59.21248
_cell_volume       800.71448
_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 0.74291 0.35952 0.74916 1.00000
  Al2 Al 0.25652 0.64236 0.74970 1.00000
  Al3 Al 0.64236 0.25652 0.25030 1.00000
  Al4 Al 0.35952 0.74291 0.25084 1.00000
  Al5 Al 0.99997 0.50067 0.49986 1.00000
  Al6 Al 0.50067 0.99997 0.50014 1.00000
  Al7 Al 0.99730 0.50014 0.00045 1.00000
  Al8 Al 0.50014 0.99730 0.99955 1.00000
  Cr1 Cr 0.33646 0.33646 0.00000 1.00000
  Si1 Si 0.49974 0.49974 0.50000 1.00000
  Si2 Si 0.50224 0.50224 0.00000 1.00000
  Si3 Si 0.37310 0.89639 0.74832 1.00000
  Si4 Si 0.62752 0.10318 0.75057 1.00000
  Si5 Si 0.10318 0.62752 0.24943 1.00000
  Si6 Si 0.89639 0.37310 0.25168 1.00000
  Si7 Si 0.11381 0.26856 0.74767 1.00000
  Si8 Si 0.88521 0.73035 0.75050 1.00000
  Si9 Si 0.73035 0.88521 0.24950 1.00000
  Si10 Si 0.26856 0.11381 0.25233 1.00000
  Ni1 Ni 0.33744 0.33744 0.50000 1.00000
  Ni2 Ni 0.66254 0.66254 0.50000 1.00000
  Ni3 Ni 0.66299 0.66299 0.00000 1.00000
  O1 O 0.93837 0.30212 0.74360 1.00000
  O2 O 0.06269 0.69190 0.75160 1.00000
  O3 O 0.69190 0.06269 0.24840 1.00000
  O4 O 0.30212 0.93837 0.25640 1.00000
  O5 O 0.34995 0.14413 0.39235 1.00000
  O6 O 0.65127 0.85598 0.39171 1.00000
  O7 O 0.85598 0.65127 0.60829 1.00000
  O8 O 0.14413 0.34995 0.60765 1.00000
  O9 O 0.65141 0.85477 0.10774 1.00000
  O10 O 0.34825 0.13799 0.10830 1.00000
  O11 O 0.13799 0.34825 0.89170 1.00000
  O12 O 0.85477 0.65141 0.89226 1.00000
  O13 O 0.24661 0.08416 0.74825 1.00000
  O14 O 0.75730 0.91631 0.74997 1.00000
  O15 O 0.91631 0.75730 0.25003 1.00000
  O16 O 0.08416 0.24661 0.25175 1.00000
  O17 O 0.13653 0.51704 0.39139 1.00000
  O18 O 0.86227 0.48452 0.39323 1.00000
  O19 O 0.48452 0.86227 0.60677 1.00000
  O20 O 0.51704 0.13653 0.60861 1.00000
  O21 O 0.86167 0.48324 0.10916 1.00000
  O22 O 0.13442 0.51853 0.10636 1.00000
  O23 O 0.51853 0.13442 0.89364 1.00000
  O24 O 0.48324 0.86167 0.89084 1.00000
  O25 O 0.28983 0.79619 0.74634 1.00000
  O26 O 0.70481 0.20888 0.75143 1.00000
  O27 O 0.20888 0.70481 0.24857 1.00000
  O28 O 0.79619 0.28983 0.25366 1.00000
  O29 O 0.47935 0.64552 0.40118 1.00000
  O30 O 0.52157 0.35271 0.40156 1.00000
  O31 O 0.35271 0.52157 0.59844 1.00000
  O32 O 0.64552 0.47935 0.59882 1.00000
  O33 O 0.52646 0.35534 0.09871 1.00000
  O34 O 0.47990 0.64913 0.09901 1.00000
  O35 O 0.64913 0.47990 0.90099 1.00000
  O36 O 0.35534 0.52646 0.90129 1.00000
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