Navigation

HEAS Data Platform · Materials Science Database

K3LaHf2Ta2O12

Alexandria ALEX

Alex-ID: agm010875846 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K3LaHf2Ta2O12
Alex-ID
agm010875846
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
271.96
ų
Cell a
5.7768
Å
Cell b
5.7768
Å
Cell c
8.1497
Å
α angle
89.95
°
β angle
89.95
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LaHf2Ta2O12
K
3.00 · 15.0%
La
1.00 · 5.0%
Hf
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4109
eV/atom
Corrected total energy
-179.5617
eV
Raw total energy
-171.1342
eV

Electronic Structure

Indirect band gap
2.9038
eV
Direct band gap
2.9628
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

K3LaHf2Ta2O12

Computed at

2024-05-10 07:22:48.691572

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: agm010875846).

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 agm010875846
data_agm010875846
_cell_length_a     5.77678
_cell_length_b     5.77678
_cell_length_c     8.14973
_cell_angle_alpha  89.94935
_cell_angle_beta   89.94935
_cell_angle_gamma  90.23346
_cell_volume       271.96412
_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 0.00216 0.99784 0.50000 1.00000
  K2 K 0.49528 0.50472 0.50000 1.00000
  K3 K 0.50177 0.49823 0.00000 1.00000
  La1 La 0.02125 0.97875 0.00000 1.00000
  Hf1 Hf 0.50407 0.99980 0.25140 1.00000
  Hf2 Hf 0.00020 0.49593 0.74860 1.00000
  Ta1 Ta 0.00140 0.49792 0.25160 1.00000
  Ta2 Ta 0.50208 0.99860 0.74840 1.00000
  O1 O 0.24127 0.25347 0.23668 1.00000
  O2 O 0.24916 0.24163 0.76272 1.00000
  O3 O 0.75837 0.75084 0.23728 1.00000
  O4 O 0.74653 0.75873 0.76332 1.00000
  O5 O 0.51229 0.01906 0.50746 1.00000
  O6 O 0.01524 0.54293 0.00233 1.00000
  O7 O 0.45707 0.98476 0.99767 1.00000
  O8 O 0.98094 0.48771 0.49254 1.00000
  O9 O 0.23665 0.75505 0.25519 1.00000
  O10 O 0.77050 0.24113 0.21522 1.00000
  O11 O 0.24495 0.76335 0.74481 1.00000
  O12 O 0.75887 0.22950 0.78478 1.00000
Get direct link