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Ni(Te3Pt)2

Alexandria ALEX

Alex-ID: agm005689482 · Space group: C2/m (#12)

Basic Information

Formula
Ni(Te3Pt)2
Alex-ID
agm005689482
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.71
ų
Cell a
4.0005
Å
Cell b
6.3355
Å
Cell c
11.3458
Å
α angle
114.37
°
β angle
90.00
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Te3Pt)2
Ni
1.00 · 11.1%
Te
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.2957
eV/atom
Corrected total energy
-39.4715
eV
Raw total energy
-39.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
3.1274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

NiTe2 Te2Pt

Computed at

2023-07-08 23:31:48.874378

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: agm005689482).

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 agm005689482
data_agm005689482
_cell_length_a     4.00054
_cell_length_b     6.33554
_cell_length_c     11.34585
_cell_angle_alpha  114.37010
_cell_angle_beta   90.00001
_cell_angle_gamma  108.40438
_cell_volume       245.70699
_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
  Te1 Te 0.99611 0.99222 0.72641 1.00000
  Te2 Te 0.66964 0.33927 0.07213 1.00000
  Te3 Te 0.33036 0.66073 0.92787 1.00000
  Te4 Te 0.65470 0.30940 0.58996 1.00000
  Te5 Te 0.34530 0.69060 0.41004 1.00000
  Te6 Te 0.00389 0.00778 0.27359 1.00000
  Pt1 Pt 0.66259 0.32518 0.83065 1.00000
  Pt2 Pt 0.33741 0.67482 0.16935 1.00000
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