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K2NdTa2O7

Alexandria ALEX

Alex-ID: agm002304635 · Space group: I4/mmm (#139)

Basic Information

Formula
K2NdTa2O7
Alex-ID
agm002304635
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.39
ų
Cell a
4.0248
Å
Cell b
4.0248
Å
Cell c
11.3143
Å
α angle
100.24
°
β angle
100.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NdTa2O7
K
2.00 · 16.7%
Nd
1.00 · 8.3%
O
7.00 · 58.3%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-3.1134
eV/atom
Corrected total energy
-102.7505
eV
Raw total energy
-97.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

K3TaO4 Nd3TaO7 KTaO3 Ta

Computed at

2019-01-17 13:44:54

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: agm002304635).

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 agm002304635
data_agm002304635
_cell_length_a     4.02477
_cell_length_b     4.02477
_cell_length_c     11.31425
_cell_angle_alpha  100.23823
_cell_angle_beta   100.23823
_cell_angle_gamma  90.00387
_cell_volume       177.39167
_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 0.80720 0.80720 0.61418 1.00000
  K2 K 0.19280 0.19280 0.38582 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.31913 0.31913 0.63794 1.00000
  O3 O 0.68087 0.68087 0.36206 1.00000
  O4 O 0.41920 0.91919 0.83824 1.00000
  O5 O 0.91919 0.41920 0.83824 1.00000
  O6 O 0.08081 0.58080 0.16176 1.00000
  O7 O 0.58080 0.08081 0.16176 1.00000
  Ta1 Ta 0.59526 0.59526 0.19069 1.00000
  Ta2 Ta 0.40474 0.40474 0.80931 1.00000
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