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HEAS Data Platform · Materials Science Database

Ca2NiSn4Pt3

Alexandria ALEX

Alex-ID: agm004516113 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2NiSn4Pt3
Alex-ID
agm004516113
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
224.45
ų
Cell a
4.5271
Å
Cell b
4.5271
Å
Cell c
10.9520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NiSn4Pt3
Ca
2.00 · 20.0%
Ni
1.00 · 10.0%
Sn
4.00 · 40.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.6449
eV/atom
Corrected total energy
-50.5121
eV
Raw total energy
-50.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
5.1865
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

NiSn2Pt CaSnPt

Computed at

2022-06-21 03:32:25.122011

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: agm004516113).

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 agm004516113
data_agm004516113
_cell_length_a     4.52706
_cell_length_b     4.52706
_cell_length_c     10.95199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.45351
_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
  Ca1 Ca 0.50000 0.00000 0.26039 1.00000
  Ca2 Ca 0.00000 0.50000 0.73961 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.62203 1.00000
  Sn4 Sn 0.00000 0.50000 0.37797 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.86280 1.00000
  Pt3 Pt 0.00000 0.50000 0.13720 1.00000
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