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Ac6Si2NiCl3

Alexandria ALEX

Alex-ID: agm004599050 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Si2NiCl3
Alex-ID
agm004599050
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.21
ų
Cell a
4.4817
Å
Cell b
9.0331
Å
Cell c
9.8433
Å
α angle
101.22
°
β angle
103.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Si2NiCl3
Ac
6.00 · 50.0%
Si
2.00 · 16.7%
Ni
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-1.1982
eV/atom
Corrected total energy
-59.4208
eV
Raw total energy
-59.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

AcSiNi Ac2SiCl AcCl3 Ac

Computed at

2022-06-29 16:13:00.314346

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: agm004599050).

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 agm004599050
data_agm004599050
_cell_length_a     4.48166
_cell_length_b     9.03310
_cell_length_c     9.84330
_cell_angle_alpha  101.21619
_cell_angle_beta   103.15879
_cell_angle_gamma  90.00000
_cell_volume       380.20561
_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
  Ac1 Ac 0.34869 0.90419 0.69739 1.00000
  Ac2 Ac 0.67048 0.57501 0.34096 1.00000
  Ac3 Ac 0.65131 0.09581 0.30261 1.00000
  Ac4 Ac 0.99941 0.23288 0.99881 1.00000
  Ac5 Ac 0.00059 0.76712 0.00119 1.00000
  Ac6 Ac 0.32952 0.42499 0.65904 1.00000
  Si1 Si 0.83769 0.66246 0.67537 1.00000
  Si2 Si 0.16231 0.33754 0.32463 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.82106 0.15370 0.64213 1.00000
  Cl3 Cl 0.17894 0.84630 0.35787 1.00000
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