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Tc3(NiP2)2

Alexandria ALEX

Alex-ID: agm005691690 · Space group: Pnnm (#58)

Basic Information

Formula
Tc3(NiP2)2
Alex-ID
agm005691690
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
244.17
ų
Cell a
3.1621
Å
Cell b
5.8109
Å
Cell c
13.2884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3(NiP2)2
Tc
6.00 · 33.3%
Ni
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.4471
eV/atom
Corrected total energy
-136.6574
eV
Raw total energy
-136.6573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_3_spg58

Decomposition

Ni2P TcP

Computed at

2023-06-28 00:04:24.442186

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: agm005691690).

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 agm005691690
data_agm005691690
_cell_length_a     3.16210
_cell_length_b     5.81093
_cell_length_c     13.28843
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       244.17157
_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 1.00000 0.28730 0.81299 1.00000
  Tc2 Tc 0.50000 0.78730 0.68701 1.00000
  Tc3 Tc 0.00000 0.71270 0.18701 1.00000
  Tc4 Tc 0.50000 0.21270 0.31299 1.00000
  Tc5 Tc 0.00000 0.00000 0.00000 1.00000
  Tc6 Tc 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 1.00000 0.82896 0.38900 1.00000
  Ni2 Ni 0.50000 0.32896 0.11100 1.00000
  Ni3 Ni 0.00000 0.17104 0.61100 1.00000
  Ni4 Ni 0.50000 0.67104 0.88900 1.00000
  P1 P 0.50000 0.30542 0.94696 1.00000
  P2 P 0.50000 0.69458 0.05304 1.00000
  P3 P 0.00000 0.10557 0.18144 1.00000
  P4 P 0.00000 0.19458 0.44696 1.00000
  P5 P 0.50000 0.60557 0.31856 1.00000
  P6 P 1.00000 0.89443 0.81856 1.00000
  P7 P 1.00000 0.80542 0.55304 1.00000
  P8 P 0.50000 0.39443 0.68144 1.00000
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