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Ac6NiSn4

Alexandria ALEX

Alex-ID: agm078477299 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Ac6NiSn4
Alex-ID
agm078477299
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
766.66
ų
Cell a
8.7386
Å
Cell b
8.7386
Å
Cell c
10.0395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NiSn4
Ac
12.00 · 54.5%
Ni
2.00 · 9.1%
Sn
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.5947
eV/atom
Corrected total energy
-105.9749
eV
Raw total energy
-105.9749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
17.8095
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_35_spg167

Decomposition

AcNi Ac4Sn3 AcNi2

Computed at

2025-03-17 16:14:43

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: agm078477299).

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 agm078477299
data_agm078477299
_cell_length_a     8.73865
_cell_length_b     8.73865
_cell_length_c     10.03953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       766.65814
_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 0.69054 0.15997 0.00000 1.00000
  Ac2 Ac 0.30946 0.84003 0.00000 1.00000
  Ac3 Ac 0.84003 0.69054 0.00000 1.00000
  Ac4 Ac 0.15997 0.30946 0.00000 1.00000
  Ac5 Ac 0.19054 0.34003 0.50000 1.00000
  Ac6 Ac 0.80946 0.65997 0.50000 1.00000
  Ac7 Ac 0.34003 0.80946 0.50000 1.00000
  Ac8 Ac 0.65997 0.19054 0.50000 1.00000
  Ac9 Ac 0.50000 0.50000 0.22313 1.00000
  Ac10 Ac 0.50000 0.50000 0.77687 1.00000
  Ac11 Ac 0.00000 0.00000 0.27687 1.00000
  Ac12 Ac 0.00000 0.00000 0.72313 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.62056 0.87944 0.25000 1.00000
  Sn2 Sn 0.37944 0.12056 0.75000 1.00000
  Sn3 Sn 0.12056 0.62056 0.25000 1.00000
  Sn4 Sn 0.87944 0.37944 0.75000 1.00000
  Sn5 Sn 0.37944 0.12056 0.25000 1.00000
  Sn6 Sn 0.62056 0.87944 0.75000 1.00000
  Sn7 Sn 0.87944 0.37944 0.25000 1.00000
  Sn8 Sn 0.12056 0.62056 0.75000 1.00000
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