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Cr2Ni2Sn

Alexandria ALEX

Alex-ID: agm002145102 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cr2Ni2Sn
Alex-ID
agm002145102
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
141.02
ų
Cell a
2.9961
Å
Cell b
6.8607
Å
Cell c
6.8607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni2Sn
Ni
4.00 · 40.0%
Sn
2.00 · 20.0%
Cr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3404
eV/atom
Formation energy
0.2052
eV/atom
Corrected total energy
-67.5826
eV
Raw total energy
-67.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.2564
Total magnetisation
11.1403
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ni3Sn2 Ni3Sn Cr

Computed at

2018-06-04 23:35:43

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: agm002145102).

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 agm002145102
data_agm002145102
_cell_length_a     2.99607
_cell_length_b     6.86071
_cell_length_c     6.86071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.02300
_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 0.37201 0.87201 1.00000
  Ni2 Ni 0.00000 0.12799 0.37201 1.00000
  Ni3 Ni 0.00000 0.87201 0.62799 1.00000
  Ni4 Ni 0.00000 0.62799 0.12799 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.16222 0.66222 1.00000
  Cr2 Cr 0.50000 0.33778 0.16222 1.00000
  Cr3 Cr 0.50000 0.66222 0.83778 1.00000
  Cr4 Cr 0.50000 0.83778 0.33778 1.00000
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