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Ni(TePt)2

Alexandria ALEX

Alex-ID: agm002168752 · Space group: C2/c (#15)

Basic Information

Formula
Ni(TePt)2
Alex-ID
agm002168752
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.55
ų
Cell a
5.0468
Å
Cell b
6.7511
Å
Cell c
6.7365
Å
α angle
120.07
°
β angle
104.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(TePt)2
Ni
2.00 · 20.0%
Te
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.1661
eV/atom
Corrected total energy
-50.1474
eV
Raw total energy
-50.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
5.1087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Te4Pt3 Ni3Pt NiPt

Computed at

2018-06-07 01:53:16

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: agm002168752).

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 agm002168752
data_agm002168752
_cell_length_a     5.04681
_cell_length_b     6.75107
_cell_length_c     6.73651
_cell_angle_alpha  120.07225
_cell_angle_beta   104.98999
_cell_angle_gamma  89.99989
_cell_volume       189.54814
_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 0.06374 1.00000 1.00000
  Ni2 Ni 0.25000 0.93626 0.00000 1.00000
  Te1 Te 0.31706 0.06393 0.70825 1.00000
  Te2 Te 0.68294 0.93607 0.29175 1.00000
  Te3 Te 0.18294 0.35568 0.29176 1.00000
  Te4 Te 0.81706 0.64432 0.70824 1.00000
  Pt1 Pt 0.64191 0.50871 0.22636 1.00000
  Pt2 Pt 0.85809 0.28236 0.77364 1.00000
  Pt3 Pt 0.14191 0.71764 0.22636 1.00000
  Pt4 Pt 0.35809 0.49129 0.77364 1.00000
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