Navigation

HEAS Data Platform · Materials Science Database

TcNi2P

Alexandria ALEX

Alex-ID: agm005773142 · Space group: Cmcm (#63)

Basic Information

Formula
TcNi2P
Alex-ID
agm005773142
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
95.08
ų
Cell a
3.5939
Å
Cell b
4.4924
Å
Cell c
6.4252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNi2P
Tc
2.00 · 25.0%
Ni
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.3188
eV/atom
Corrected total energy
-57.2378
eV
Raw total energy
-57.2378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.8674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

Ni3P Tc3Ni TcNiP

Computed at

2023-07-13 08:06:10.358426

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: agm005773142).

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 agm005773142
data_agm005773142
_cell_length_a     3.59386
_cell_length_b     4.49240
_cell_length_c     6.42522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.57762
_cell_volume       95.07539
_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 0.94806 0.89611 0.25000 1.00000
  Tc2 Tc 0.05194 0.10389 0.75000 1.00000
  Ni1 Ni 0.35618 0.71238 0.55655 1.00000
  Ni2 Ni 0.64382 0.28762 0.44345 1.00000
  Ni3 Ni 0.35618 0.71238 0.94345 1.00000
  Ni4 Ni 0.64382 0.28762 0.05655 1.00000
  P1 P 0.76211 0.52425 0.75000 1.00000
  P2 P 0.23789 0.47575 0.25000 1.00000
Get direct link