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K2La(TcO4)3

Alexandria ALEX

Alex-ID: agm004494375 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2La(TcO4)3
Alex-ID
agm004494375
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.82
ų
Cell a
6.8763
Å
Cell b
6.8763
Å
Cell c
6.8763
Å
α angle
66.01
°
β angle
66.01
°
γ angle
66.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2La(TcO4)3
K
2.00 · 11.1%
La
1.00 · 5.6%
Tc
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
-2.1542
eV/atom
Corrected total energy
-136.5044
eV
Raw total energy
-128.0769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1746
eV
DOS at Fermi level
5.7328
Total magnetisation
0.8531
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

La4Tc6O19 La5(TcO6)2 La(TcO4)3 KTcO4

Computed at

2022-06-20 18:02:31.778002

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: agm004494375).

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 agm004494375
data_agm004494375
_cell_length_a     6.87635
_cell_length_b     6.87635
_cell_length_c     6.87635
_cell_angle_alpha  66.01173
_cell_angle_beta   66.01173
_cell_angle_gamma  66.01173
_cell_volume       259.81768
_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 0.60561 0.60561 0.60561 1.00000
  K2 K 0.39439 0.39439 0.39439 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26930 0.26930 0.90454 1.00000
  O2 O 0.86687 0.86687 0.42964 1.00000
  O3 O 0.42964 0.86687 0.86687 1.00000
  O4 O 0.90454 0.26930 0.26930 1.00000
  O5 O 0.86687 0.42964 0.86687 1.00000
  O6 O 0.26930 0.90454 0.26930 1.00000
  O7 O 0.73070 0.73070 0.09546 1.00000
  O8 O 0.13313 0.13313 0.57036 1.00000
  O9 O 0.57036 0.13313 0.13313 1.00000
  O10 O 0.09546 0.73070 0.73070 1.00000
  O11 O 0.13313 0.57036 0.13313 1.00000
  O12 O 0.73070 0.09546 0.73070 1.00000
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