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TcP2

Alexandria ALEX

Alex-ID: agm006211237 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TcP2
Alex-ID
agm006211237
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
353.08
ų
Cell a
5.5650
Å
Cell b
5.5650
Å
Cell c
13.1648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcP2
P
16.00 · 66.7%
Tc
8.00 · 33.3%

Energy & Stability

Energy above hull
1.0456
eV/atom
Formation energy
0.5484
eV/atom
Corrected total energy
-156.3238
eV
Raw total energy
-156.3238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
11.1098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_55_spg194

Decomposition

TcP3 Tc2P3

Computed at

2023-11-18 08:32:52.173375

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: agm006211237).

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 agm006211237
data_agm006211237
_cell_length_a     5.56498
_cell_length_b     5.56498
_cell_length_c     13.16482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.07968
_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
  P1 P 0.66667 0.33333 0.13355 1.00000
  P2 P 0.33333 0.66667 0.86645 1.00000
  P3 P 0.33333 0.66667 0.63355 1.00000
  P4 P 0.66667 0.33333 0.36645 1.00000
  P5 P 0.00000 0.50000 0.00000 1.00000
  P6 P 0.50000 0.50000 0.00000 1.00000
  P7 P 0.50000 0.00000 0.00000 1.00000
  P8 P 0.00000 0.50000 0.50000 1.00000
  P9 P 0.50000 0.50000 0.50000 1.00000
  P10 P 0.50000 0.00000 0.50000 1.00000
  P11 P 0.29829 0.14914 0.25000 1.00000
  P12 P 0.85086 0.14914 0.25000 1.00000
  P13 P 0.85086 0.70171 0.25000 1.00000
  P14 P 0.70171 0.85086 0.75000 1.00000
  P15 P 0.14914 0.85086 0.75000 1.00000
  P16 P 0.14914 0.29829 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.10750 1.00000
  Tc2 Tc 0.00000 0.00000 0.89250 1.00000
  Tc3 Tc 0.00000 0.00000 0.60750 1.00000
  Tc4 Tc 0.00000 0.00000 0.39250 1.00000
  Tc5 Tc 0.66667 0.33333 0.87471 1.00000
  Tc6 Tc 0.33333 0.66667 0.12529 1.00000
  Tc7 Tc 0.33333 0.66667 0.37471 1.00000
  Tc8 Tc 0.66667 0.33333 0.62529 1.00000
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