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TcP2

Alexandria ALEX

Alex-ID: agm005509772 · Space group: I4_1/amd (#141)

Basic Information

Formula
TcP2
Alex-ID
agm005509772
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
171.09
ų
Cell a
13.9468
Å
Cell b
13.9468
Å
Cell c
13.9468
Å
α angle
165.45
°
β angle
165.45
°
γ angle
20.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcP2
P
8.00 · 66.7%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.7580
eV/atom
Formation energy
0.2609
eV/atom
Corrected total energy
-81.6124
eV
Raw total energy
-81.6124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0712
eV
DOS at Fermi level
8.1101
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2525_spg141

Decomposition

TcP3 Tc2P3

Computed at

2023-04-24 18:38:09

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: agm005509772).

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 agm005509772
data_agm005509772
_cell_length_a     13.94680
_cell_length_b     13.94680
_cell_length_c     13.94680
_cell_angle_alpha  165.45473
_cell_angle_beta   165.45473
_cell_angle_gamma  20.62609
_cell_volume       171.08586
_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 0.74169 0.74169 1.00000 1.00000
  P2 P 0.25831 0.25831 0.00000 1.00000
  P3 P 0.99169 0.49169 0.50000 1.00000
  P4 P 0.50831 0.00831 0.50000 1.00000
  P5 P 0.59446 0.59446 1.00000 1.00000
  P6 P 0.40554 0.40554 0.00000 1.00000
  P7 P 0.84446 0.34446 0.50000 1.00000
  P8 P 0.65554 0.15554 0.50000 1.00000
  Tc1 Tc 0.91380 0.91380 1.00000 1.00000
  Tc2 Tc 0.08620 0.08620 0.00000 1.00000
  Tc3 Tc 0.16380 0.66380 0.50000 1.00000
  Tc4 Tc 0.33620 0.83620 0.50000 1.00000
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