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GaCuNi2Sn

Alexandria ALEX

Alex-ID: agm001479959 · Space group: P4/mmm (#123)

Basic Information

Formula
GaCuNi2Sn
Alex-ID
agm001479959
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
93.99
ų
Cell a
4.4888
Å
Cell b
4.6646
Å
Cell c
4.4888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuNi2Sn
Ni
2.00 · 40.0%
Cu
1.00 · 20.0%
Sn
1.00 · 20.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.9929
eV/atom
Formation energy
0.7287
eV/atom
Corrected total energy
-19.1162
eV
Raw total energy
-19.1162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4675
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ni6Sn5 Ga3Ni2 GaNi Cu

Computed at

2016-10-18 12:28:58

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: agm001479959).

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 agm001479959
data_agm001479959
_cell_length_a     4.48877
_cell_length_b     4.66456
_cell_length_c     4.48877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.98656
_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
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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