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TcNiP

Alexandria ALEX

Alex-ID: agm002123712 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TcNiP
Alex-ID
agm002123712
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
154.63
ų
Cell a
5.9018
Å
Cell b
3.0150
Å
Cell c
8.6906
Å
α angle
90.00
°
β angle
90.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNiP
Tc
4.00 · 33.3%
Ni
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.3200
eV/atom
Corrected total energy
-90.0784
eV
Raw total energy
-90.0784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.6526
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_4591_spg8

Decomposition

TcNiP

Computed at

2021-11-12 23:19:16.303427

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: agm002123712).

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 agm002123712
data_agm002123712
_cell_length_a     5.90180
_cell_length_b     3.01499
_cell_length_c     8.69064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.63399
_cell_angle_gamma  90.00000
_cell_volume       154.63079
_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 0.51009 0.00000 0.09565 1.00000
  Tc2 Tc 0.51009 0.50000 0.59565 1.00000
  Tc3 Tc 0.18672 0.00000 0.41946 1.00000
  Tc4 Tc 0.18672 0.50000 0.91946 1.00000
  Ni1 Ni 0.65416 0.00000 0.36696 1.00000
  Ni2 Ni 0.65416 0.50000 0.86696 1.00000
  Ni3 Ni 0.89276 0.00000 0.68829 1.00000
  Ni4 Ni 0.89276 0.50000 0.18829 1.00000
  P1 P 0.87744 0.00000 0.98504 1.00000
  P2 P 0.87744 0.50000 0.48504 1.00000
  P3 P 0.26184 0.00000 0.70429 1.00000
  P4 P 0.26184 0.50000 0.20429 1.00000
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