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NbTcP

Alexandria ALEX

Alex-ID: agm002123545 · Space group: C2/m (#12)

Basic Information

Formula
NbTcP
Alex-ID
agm002123545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.72
ų
Cell a
5.4223
Å
Cell b
3.0780
Å
Cell c
11.5521
Å
α angle
90.00
°
β angle
110.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTcP
Nb
4.00 · 33.3%
Tc
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.5317
eV/atom
Corrected total energy
-109.7631
eV
Raw total energy
-109.7631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
6.2764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5177_spg12

Decomposition

Tc3P NbTc NbP

Computed at

2021-11-12 23:05:05.254424

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: agm002123545).

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 agm002123545
data_agm002123545
_cell_length_a     5.42232
_cell_length_b     3.07804
_cell_length_c     11.55211
_cell_angle_alpha  90.00000
_cell_angle_beta   110.39799
_cell_angle_gamma  90.00000
_cell_volume       180.71600
_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
  Nb1 Nb 0.19415 0.00000 0.69671 1.00000
  Nb2 Nb 0.80585 0.00000 0.30329 1.00000
  Nb3 Nb 0.19415 0.50000 0.19671 1.00000
  Nb4 Nb 0.80585 0.50000 0.80329 1.00000
  Tc1 Tc 0.21593 0.00000 0.97028 1.00000
  Tc2 Tc 0.78407 0.00000 0.02972 1.00000
  Tc3 Tc 0.21593 0.50000 0.47028 1.00000
  Tc4 Tc 0.78407 0.50000 0.52972 1.00000
  P1 P 0.42235 0.00000 0.37993 1.00000
  P2 P 0.57765 0.00000 0.62007 1.00000
  P3 P 0.42235 0.50000 0.87993 1.00000
  P4 P 0.57765 0.50000 0.12007 1.00000
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