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Ac3NiSn3

Alexandria ALEX

Alex-ID: agm050991104 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3NiSn3
Alex-ID
agm050991104
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
223.13
ų
Cell a
10.5164
Å
Cell b
10.5164
Å
Cell c
4.7095
Å
α angle
77.04
°
β angle
102.96
°
γ angle
153.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3NiSn3
Ac
3.00 · 42.9%
Ni
1.00 · 14.3%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.6302
eV/atom
Corrected total energy
-34.5288
eV
Raw total energy
-34.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.5507
Total magnetisation
0.1995
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

AcNiSn AcSn

Computed at

2025-05-07 18:39:54

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: agm050991104).

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 agm050991104
data_agm050991104
_cell_length_a     10.51642
_cell_length_b     10.51642
_cell_length_c     4.70951
_cell_angle_alpha  77.03529
_cell_angle_beta   102.96471
_cell_angle_gamma  153.88078
_cell_volume       223.13472
_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 0.17515 0.82485 0.67424 1.00000
  Ac2 Ac 0.81401 0.18599 0.31305 1.00000
  Ac3 Ac 0.00269 0.99731 0.00211 1.00000
  Ni1 Ni 0.57591 0.42409 0.57468 1.00000
  Sn1 Sn 0.35368 0.64632 0.85287 1.00000
  Sn2 Sn 0.63471 0.36529 0.13370 1.00000
  Sn3 Sn 0.44992 0.55008 0.44934 1.00000
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