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AcSiNi6Ge

Alexandria ALEX

Alex-ID: agm005068435 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AcSiNi6Ge
Alex-ID
agm005068435
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
266.42
ų
Cell a
7.6056
Å
Cell b
5.2650
Å
Cell c
8.1028
Å
α angle
108.96
°
β angle
117.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSiNi6Ge
Ac
2.00 · 11.1%
Si
2.00 · 11.1%
Ni
12.00 · 66.7%
Ge
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-102.2271
eV
Raw total energy
-102.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
16.6552
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD6_131_spg74

Decomposition

AcNi2Ge AcSi2Ni9 AcNi5Ge3 Ac(NiGe)2

Computed at

2022-08-10 05:19:26.040579

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: agm005068435).

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 agm005068435
data_agm005068435
_cell_length_a     7.60559
_cell_length_b     5.26502
_cell_length_c     8.10282
_cell_angle_alpha  108.95879
_cell_angle_beta   117.98998
_cell_angle_gamma  90.00000
_cell_volume       266.41571
_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 0.75222 0.50222 0.50444 1.00000
  Ac2 Ac 0.24778 0.49778 0.49556 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.63986 0.88986 0.27972 1.00000
  Ni2 Ni 0.00479 0.25479 0.00959 1.00000
  Ni3 Ni 0.85774 0.08650 0.18054 1.00000
  Ni4 Ni 0.32280 0.59404 0.18054 1.00000
  Ni5 Ni 0.32280 0.08650 0.18054 1.00000
  Ni6 Ni 0.85774 0.59404 0.18054 1.00000
  Ni7 Ni 0.36014 0.11014 0.72028 1.00000
  Ni8 Ni 0.99521 0.74521 0.99041 1.00000
  Ni9 Ni 0.14226 0.91350 0.81946 1.00000
  Ni10 Ni 0.67720 0.40596 0.81946 1.00000
  Ni11 Ni 0.67720 0.91350 0.81946 1.00000
  Ni12 Ni 0.14226 0.40596 0.81946 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
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