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PaFeTcO6

Alexandria ALEX

Alex-ID: agm005083232 · Space group: P-31c (#163)

Basic Information

Formula
PaFeTcO6
Alex-ID
agm005083232
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
221.98
ų
Cell a
5.3770
Å
Cell b
5.3770
Å
Cell c
8.8656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeTcO6
Pa
2.00 · 11.1%
Fe
2.00 · 11.1%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-2.5880
eV/atom
Corrected total energy
-162.7367
eV
Raw total energy
-148.8432
eV

Electronic Structure

Indirect band gap
0.6354
eV
Direct band gap
0.6456
eV
DOS at Fermi level
-0.2807
Total magnetisation
3.9998
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

PaFeO4 TcO2

Computed at

2022-08-09 10:24:44.916704

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: agm005083232).

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 agm005083232
data_agm005083232
_cell_length_a     5.37703
_cell_length_b     5.37703
_cell_length_c     8.86559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.98496
_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 0.33333 0.66667 0.25000 1.00000
  Pa2 Pa 0.66667 0.33333 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.66667 0.33333 0.25000 1.00000
  Tc2 Tc 0.33333 0.66667 0.75000 1.00000
  O1 O 0.68193 0.65828 0.12657 1.00000
  O2 O 0.97635 0.31807 0.12657 1.00000
  O3 O 0.31807 0.97635 0.62657 1.00000
  O4 O 0.02365 0.68193 0.87343 1.00000
  O5 O 0.34172 0.31807 0.37343 1.00000
  O6 O 0.97635 0.65828 0.37343 1.00000
  O7 O 0.65828 0.97635 0.87343 1.00000
  O8 O 0.68193 0.02365 0.37343 1.00000
  O9 O 0.02365 0.34172 0.62657 1.00000
  O10 O 0.34172 0.02365 0.12657 1.00000
  O11 O 0.65828 0.68193 0.62657 1.00000
  O12 O 0.31807 0.34172 0.87343 1.00000
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