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TcNiP6

Alexandria ALEX

Alex-ID: agm005802759 · Space group: C2/m (#12)

Basic Information

Formula
TcNiP6
Alex-ID
agm005802759
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.50
ų
Cell a
6.8717
Å
Cell b
6.8717
Å
Cell c
6.9765
Å
α angle
109.33
°
β angle
109.26
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNiP6
Tc
2.00 · 12.5%
Ni
2.00 · 12.5%
P
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.2760
eV/atom
Corrected total energy
-101.6346
eV
Raw total energy
-101.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
7.8401
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

NiP2 TcP4

Computed at

2023-07-25 01:37:22.492057

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: agm005802759).

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 agm005802759
data_agm005802759
_cell_length_a     6.87170
_cell_length_b     6.87170
_cell_length_c     6.97655
_cell_angle_alpha  109.32520
_cell_angle_beta   109.25512
_cell_angle_gamma  109.22109
_cell_volume       255.49660
_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 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  P1 P 0.13824 0.64078 0.77901 1.00000
  P2 P 0.86176 0.35922 0.22099 1.00000
  P3 P 0.85469 0.64772 0.50241 1.00000
  P4 P 0.14531 0.35228 0.49759 1.00000
  P5 P 0.78598 0.14019 0.64074 1.00000
  P6 P 0.21402 0.85981 0.35926 1.00000
  P7 P 0.50055 0.85476 0.64074 1.00000
  P8 P 0.49945 0.14524 0.35926 1.00000
  P9 P 0.64838 0.78610 0.14473 1.00000
  P10 P 0.35162 0.21390 0.85527 1.00000
  P11 P 0.64137 0.50365 0.85527 1.00000
  P12 P 0.35863 0.49635 0.14473 1.00000
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