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Ac3(NiSn)4

Alexandria ALEX

Alex-ID: agm009076972 · Space group: Immm (#71)

Basic Information

Formula
Ac3(NiSn)4
Alex-ID
agm009076972
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.23
ų
Cell a
8.8274
Å
Cell b
8.8274
Å
Cell c
8.8274
Å
α angle
151.58
°
β angle
128.52
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(NiSn)4
Ac
3.00 · 27.3%
Ni
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.4282
eV/atom
Corrected total energy
-56.1825
eV
Raw total energy
-56.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

AcNiSn Ac(NiSn)2

Computed at

2024-07-11 06:22:47.672040

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: agm009076972).

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 agm009076972
data_agm009076972
_cell_length_a     8.82737
_cell_length_b     8.82737
_cell_length_c     8.82737
_cell_angle_alpha  151.57750
_cell_angle_beta   128.52054
_cell_angle_gamma  59.85057
_cell_volume       254.23288
_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 0.88232 0.88232 0.00000 1.00000
  Ac2 Ac 0.11768 0.11768 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.28069 0.78069 0.50000 1.00000
  Ni2 Ni 0.71931 0.21931 0.50000 1.00000
  Ni3 Ni 0.19337 0.50000 0.69337 1.00000
  Ni4 Ni 0.80663 0.50000 0.30663 1.00000
  Sn1 Sn 0.86300 0.67012 0.19288 1.00000
  Sn2 Sn 0.52276 0.32988 0.19288 1.00000
  Sn3 Sn 0.13700 0.32988 0.80712 1.00000
  Sn4 Sn 0.47724 0.67012 0.80712 1.00000
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