Tc(PO3)3

Alexandria ALEX

Alex-ID: agm005998472 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Tc(PO3)3

Alex-ID

agm005998472

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

345.86

Å³

Cell a

6.6271

Cell b

7.5200

Cell c

8.4647

α angle

74.14

β angle

66.96

γ angle

63.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tc(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0068

eV/atom

Formation energy

-2.3392

eV/atom

Corrected total energy

-203.2590

Raw total energy

-190.6178

Electronic Structure

Indirect band gap

0.0102

Direct band gap

0.0371

DOS at Fermi level

8.1780

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C9_183_spg9

Decomposition

Tc3P2 TcP2O7 P2O5

Computed at

2023-08-10 06:28:39.292449

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: agm005998472).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005998472
data_agm005998472
_cell_length_a     6.62709
_cell_length_b     7.51995
_cell_length_c     8.46474
_cell_angle_alpha  74.13685
_cell_angle_beta   66.95507
_cell_angle_gamma  63.85566
_cell_volume       345.85708
_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 0.00924 0.50037 0.99756 1.00000
  Tc2 Tc 0.49282 0.00037 0.49756 1.00000
  P1 P 0.80160 0.54508 0.67278 1.00000
  P2 P 0.98054 0.04508 0.17278 1.00000
  P3 P 0.01170 0.95495 0.82166 1.00000
  P4 P 0.21169 0.45495 0.32166 1.00000
  P5 P 0.56476 0.25019 0.73737 1.00000
  P6 P 0.44769 0.75019 0.23737 1.00000
  O1 O 0.34309 0.23271 0.32748 1.00000
  O2 O 0.09671 0.73271 0.82748 1.00000
  O3 O 0.35877 0.31654 0.89655 1.00000
  O4 O 0.42814 0.81654 0.39655 1.00000
  O5 O 0.16170 0.05732 0.67986 1.00000
  O6 O 0.10112 0.55732 0.17986 1.00000
  O7 O 0.67710 0.70855 0.09196 1.00000
  O8 O 0.52239 0.20855 0.59196 1.00000
  O9 O 0.83491 0.95163 0.32894 1.00000
  O10 O 0.88452 0.45163 0.82894 1.00000
  O11 O 0.63203 0.75917 0.67106 1.00000
  O12 O 0.93773 0.25917 0.17106 1.00000
  O13 O 0.39278 0.55185 0.30193 1.00000
  O14 O 0.75343 0.05185 0.80193 1.00000
  O15 O 0.68994 0.40808 0.64695 1.00000
  O16 O 0.25503 0.90808 0.14695 1.00000
  O17 O 0.94953 0.02106 0.00373 1.00000
  O18 O 0.02568 0.52106 0.50373 1.00000

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