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Tc2P

Alexandria ALEX

Alex-ID: agm005509618 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tc2P
Alex-ID
agm005509618
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
168.58
ų
Cell a
9.8650
Å
Cell b
9.8650
Å
Cell c
9.8650
Å
α angle
155.21
°
β angle
155.21
°
γ angle
35.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2P
P
4.00 · 33.3%
Tc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3735
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-105.3371
eV
Raw total energy
-105.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_270_spg141

Decomposition

Tc2P

Computed at

2023-04-25 15:41:14

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: agm005509618).

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 agm005509618
data_agm005509618
_cell_length_a     9.86497
_cell_length_b     9.86497
_cell_length_c     9.86497
_cell_angle_alpha  155.21036
_cell_angle_beta   155.21036
_cell_angle_gamma  35.34272
_cell_volume       168.57975
_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 0.93026 0.93026 0.00000 1.00000
  P2 P 0.06974 0.06974 1.00000 1.00000
  P3 P 0.18026 0.68026 0.50000 1.00000
  P4 P 0.31974 0.81974 0.50000 1.00000
  Tc1 Tc 0.75465 0.75465 1.00000 1.00000
  Tc2 Tc 0.24535 0.24535 0.00000 1.00000
  Tc3 Tc 0.00465 0.50465 0.50000 1.00000
  Tc4 Tc 0.49535 0.99535 0.50000 1.00000
  Tc5 Tc 0.59735 0.59735 1.00000 1.00000
  Tc6 Tc 0.40265 0.40265 0.00000 1.00000
  Tc7 Tc 0.84735 0.34735 0.50000 1.00000
  Tc8 Tc 0.65265 0.15265 0.50000 1.00000
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