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Ac3(NiSn)2

Alexandria ALEX

Alex-ID: agm010084908 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac3(NiSn)2
Alex-ID
agm010084908
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.15
ų
Cell a
11.7002
Å
Cell b
11.7002
Å
Cell c
4.0409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(NiSn)2
Ac
3.00 · 42.9%
Ni
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.5084
eV/atom
Corrected total energy
-35.4579
eV
Raw total energy
-35.4579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Ac4Sn3 AcNiSn AcNi2

Computed at

2024-04-22 19:20:30.424274

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: agm010084908).

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 agm010084908
data_agm010084908
_cell_length_a     11.70020
_cell_length_b     11.70020
_cell_length_c     4.04091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.23177
_cell_volume       196.15060
_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 0.67696 0.32304 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.32304 0.67696 0.00000 1.00000
  Ni1 Ni 0.78419 0.21581 0.50000 1.00000
  Ni2 Ni 0.21581 0.78419 0.50000 1.00000
  Sn1 Sn 0.90830 0.09170 0.50000 1.00000
  Sn2 Sn 0.09170 0.90830 0.50000 1.00000
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