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KPm(TcO4)2

Alexandria ALEX

Alex-ID: agm004875433 · Space group: P-3m1 (#164)

Basic Information

Formula
KPm(TcO4)2
Alex-ID
agm004875433
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
244.62
ų
Cell a
6.0564
Å
Cell b
6.0564
Å
Cell c
7.7009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm(TcO4)2
K
1.00 · 8.3%
Pm
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-2.3646
eV/atom
Corrected total energy
-94.6259
eV
Raw total energy
-89.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
7.3105
Total magnetisation
2.0378
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

Pm(TcO4)2 Pm5(TcO6)2 KTcO4 TcO2

Computed at

2023-01-03 17:40:46.299271

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: agm004875433).

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 agm004875433
data_agm004875433
_cell_length_a     6.05636
_cell_length_b     6.05636
_cell_length_c     7.70088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.62157
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.66667 0.33333 0.22862 1.00000
  Tc2 Tc 0.33333 0.66667 0.77138 1.00000
  O1 O 0.33333 0.66667 0.99790 1.00000
  O2 O 0.34418 0.17291 0.30865 1.00000
  O3 O 0.82709 0.17126 0.30865 1.00000
  O4 O 0.66667 0.33333 0.00210 1.00000
  O5 O 0.17291 0.82874 0.69135 1.00000
  O6 O 0.65582 0.82709 0.69135 1.00000
  O7 O 0.17126 0.34418 0.69135 1.00000
  O8 O 0.82874 0.65582 0.30865 1.00000
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