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Ce3NiSn3Pt2

Alexandria ALEX

Alex-ID: agm034189992 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3NiSn3Pt2
Alex-ID
agm034189992
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.17
ų
Cell a
7.6034
Å
Cell b
7.6034
Å
Cell c
4.0381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NiSn3Pt2
Ce
3.00 · 33.3%
Ni
1.00 · 11.1%
Sn
3.00 · 33.3%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8865
eV/atom
Corrected total energy
-55.6514
eV
Raw total energy
-55.6514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1754
Total magnetisation
2.4294
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ce3NiSn3Pt2

Computed at

2024-09-30 15:53:27.665964

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: agm034189992).

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 agm034189992
data_agm034189992
_cell_length_a     7.60338
_cell_length_b     7.60338
_cell_length_c     4.03815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.17429
_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
  Ce1 Ce 0.00000 0.59140 0.00000 1.00000
  Ce2 Ce 0.59140 0.00000 0.00000 1.00000
  Ce3 Ce 0.40860 0.40860 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75771 0.75771 0.50000 1.00000
  Sn2 Sn 0.24229 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.24229 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.50000 1.00000
  Pt2 Pt 0.66667 0.33333 0.50000 1.00000
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