Pa(TcO3)2

Alexandria ALEX

Alex-ID: agm005655024 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

Pa(TcO3)2

Alex-ID

agm005655024

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

365.34

Å³

Cell a

5.1309

Cell b

9.0675

Cell c

9.0675

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa(TcO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.1256

eV/atom

Formation energy

-2.5498

eV/atom

Corrected total energy

-248.7843

Raw total energy

-236.1430

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0413

DOS at Fermi level

4.6916

Total magnetisation

9.1054

μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

Pa2O5 TcO2 Tc

Computed at

2023-07-09 02:49:02.961558

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: agm005655024).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005655024
data_agm005655024
_cell_length_a     5.13088
_cell_length_b     9.06750
_cell_length_c     9.06750
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.33990
_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
  Pa1 Pa 0.52320 0.66667 0.33333 1.00000
  Pa2 Pa 0.47680 0.33333 0.66667 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.36044 1.00000
  Tc2 Tc 0.00000 0.63956 0.63956 1.00000
  Tc3 Tc 0.00000 0.36044 1.00000 1.00000
  Tc4 Tc 0.00000 0.00000 0.63956 1.00000
  Tc5 Tc 0.00000 0.36044 0.36044 1.00000
  Tc6 Tc 0.00000 0.63956 0.00000 1.00000
  O1 O 0.25744 0.88832 0.44416 1.00000
  O2 O 0.25744 0.55584 0.11168 1.00000
  O3 O 0.25744 0.55584 0.44416 1.00000
  O4 O 0.74256 0.44416 0.55584 1.00000
  O5 O 0.74256 0.44416 0.88832 1.00000
  O6 O 0.74256 0.11168 0.55584 1.00000
  O7 O 0.78930 0.44818 0.22409 1.00000
  O8 O 0.78930 0.77591 0.55182 1.00000
  O9 O 0.78930 0.77591 0.22409 1.00000
  O10 O 0.80937 0.75086 0.87543 1.00000
  O11 O 0.80937 0.12457 0.24914 1.00000
  O12 O 0.80937 0.12457 0.87543 1.00000
  O13 O 0.19063 0.87543 0.12457 1.00000
  O14 O 0.19063 0.87543 0.75086 1.00000
  O15 O 0.19063 0.24914 0.12457 1.00000
  O16 O 0.21070 0.55182 0.77591 1.00000
  O17 O 0.21070 0.22409 0.44818 1.00000
  O18 O 0.21070 0.22409 0.77591 1.00000

Get direct link