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TcP2

Alexandria ALEX

Alex-ID: agm005541905 · Space group: I4/mcm (#140)

Basic Information

Formula
TcP2
Alex-ID
agm005541905
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
84.24
ų
Cell a
4.7865
Å
Cell b
4.7824
Å
Cell c
4.7865
Å
α angle
110.41
°
β angle
110.45
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcP2
Tc
2.00 · 33.3%
P
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
-0.2427
eV/atom
Corrected total energy
-43.8276
eV
Raw total energy
-43.8276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
3.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2420_spg140

Decomposition

TcP3 Tc2P3

Computed at

2023-05-28 13:20:58.108177

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: agm005541905).

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 agm005541905
data_agm005541905
_cell_length_a     4.78654
_cell_length_b     4.78236
_cell_length_c     4.78653
_cell_angle_alpha  110.41080
_cell_angle_beta   110.44611
_cell_angle_gamma  107.60726
_cell_volume       84.24249
_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 0.74988 0.74999 0.99991 1.00000
  Tc2 Tc 0.25007 0.25001 0.00011 1.00000
  P1 P 0.14636 0.35329 0.50001 1.00000
  P2 P 0.35326 0.85331 0.20691 1.00000
  P3 P 0.85359 0.64673 0.50002 1.00000
  P4 P 0.64669 0.14671 0.79312 1.00000
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