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CrNiSn

Alexandria ALEX

Alex-ID: agm002145481 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrNiSn
Alex-ID
agm002145481
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
186.82
ų
Cell a
4.3569
Å
Cell b
5.6835
Å
Cell c
7.5445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNiSn
Ni
4.00 · 33.3%
Sn
4.00 · 33.3%
Cr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-77.3857
eV
Raw total energy
-77.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3923
Total magnetisation
13.6726
μB

Additional Information

Prototype ID

ABC_439_spg194

Decomposition

Ni3Sn4 Ni6Sn5 Cr

Computed at

2018-06-11 22:34:18

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: agm002145481).

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 agm002145481
data_agm002145481
_cell_length_a     4.35691
_cell_length_b     5.68348
_cell_length_c     7.54446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.81875
_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 0.75000 0.75032 0.58314 1.00000
  Ni2 Ni 0.25000 0.24968 0.41686 1.00000
  Ni3 Ni 0.75000 0.25032 0.91686 1.00000
  Ni4 Ni 0.25000 0.74968 0.08314 1.00000
  Sn1 Sn 0.75000 0.75032 0.91658 1.00000
  Sn2 Sn 0.25000 0.24968 0.08342 1.00000
  Sn3 Sn 0.75000 0.25032 0.58342 1.00000
  Sn4 Sn 0.25000 0.74968 0.41658 1.00000
  Cr1 Cr 0.75000 0.99984 0.25013 1.00000
  Cr2 Cr 0.25000 0.00016 0.74987 1.00000
  Cr3 Cr 0.75000 0.49984 0.24987 1.00000
  Cr4 Cr 0.25000 0.50016 0.75013 1.00000
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