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Tc2Ni5Pt12

Alexandria ALEX

Alex-ID: agm003368680 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Ni5Pt12
Alex-ID
agm003368680
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.22
ų
Cell a
5.3808
Å
Cell b
7.6241
Å
Cell c
8.1979
Å
α angle
103.16
°
β angle
90.00
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ni5Pt12
Tc
2.00 · 10.5%
Ni
5.00 · 26.3%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3436
eV/atom
Formation energy
0.2413
eV/atom
Corrected total energy
-118.1238
eV
Raw total energy
-118.1238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
28.0597
Total magnetisation
3.0602
μB

Additional Information

Prototype ID

A2B5C12_27_spg12

Decomposition

NiPt4 NiPt TcPt3

Computed at

2022-02-07 08:46:44.511313

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: agm003368680).

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 agm003368680
data_agm003368680
_cell_length_a     5.38081
_cell_length_b     7.62413
_cell_length_c     8.19793
_cell_angle_alpha  103.15812
_cell_angle_beta   90.00000
_cell_angle_gamma  110.66358
_cell_volume       305.22141
_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
  Tc1 Tc 0.70744 1.00000 1.00000 1.00000
  Tc2 Tc 0.29256 0.00000 0.00000 1.00000
  Ni1 Ni 0.30156 0.60312 0.62519 1.00000
  Ni2 Ni 0.36332 0.72663 0.13753 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.63668 0.27337 0.86247 1.00000
  Ni5 Ni 0.69844 0.39688 0.37481 1.00000
  Pt1 Pt 0.07429 0.14859 0.26123 1.00000
  Pt2 Pt 0.04830 0.60409 0.88285 1.00000
  Pt3 Pt 0.55578 0.60409 0.88285 1.00000
  Pt4 Pt 0.10013 0.70076 0.39852 1.00000
  Pt5 Pt 0.60063 0.70076 0.39852 1.00000
  Pt6 Pt 0.48069 0.96139 0.66126 1.00000
  Pt7 Pt 0.51931 0.03861 0.33874 1.00000
  Pt8 Pt 0.89987 0.29924 0.60148 1.00000
  Pt9 Pt 0.39937 0.29924 0.60148 1.00000
  Pt10 Pt 0.95170 0.39591 0.11715 1.00000
  Pt11 Pt 0.44422 0.39591 0.11715 1.00000
  Pt12 Pt 0.92571 0.85141 0.73877 1.00000
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