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HEAS Data Platform · Materials Science Database

La6Hf4Ta2O21

Alexandria ALEX

Alex-ID: agm009646489 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La6Hf4Ta2O21
Alex-ID
agm009646489
Elements
4
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
933.84
ų
Cell a
7.6070
Å
Cell b
7.6070
Å
Cell c
17.0517
Å
α angle
76.80
°
β angle
76.80
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Hf4Ta2O21
La
12.00 · 18.2%
Hf
8.00 · 12.1%
Ta
4.00 · 6.1%
O
42.00 · 63.6%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-3.8508
eV/atom
Corrected total energy
-648.5626
eV
Raw total energy
-619.0664
eV

Electronic Structure

Indirect band gap
0.3243
eV
Direct band gap
0.3243
eV
DOS at Fermi level
0.2010
Total magnetisation
4.0340
μB

Additional Information

Prototype ID

A2B4C6D21_1_spg15

Decomposition

La3TaO7 La2Hf2O7 LaTaO4 Ta

Computed at

2024-10-31 11:13:17.174321

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: agm009646489).

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 agm009646489
data_agm009646489
_cell_length_a     7.60701
_cell_length_b     7.60701
_cell_length_c     17.05165
_cell_angle_alpha  76.79501
_cell_angle_beta   76.79501
_cell_angle_gamma  89.97400
_cell_volume       933.83612
_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
  La1 La 0.66569 0.66725 0.66626 1.00000
  La2 La 0.33431 0.33275 0.33374 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.66559 0.16646 0.66659 1.00000
  La5 La 0.33441 0.83354 0.33341 1.00000
  La6 La 0.00000 0.50000 0.00000 1.00000
  La7 La 0.33275 0.33431 0.83374 1.00000
  La8 La 0.00000 0.00000 0.50000 1.00000
  La9 La 0.66725 0.66569 0.16626 1.00000
  La10 La 0.83354 0.33441 0.83341 1.00000
  La11 La 0.50000 0.00000 0.50000 1.00000
  La12 La 0.16646 0.66559 0.16659 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.16491 0.66917 0.66635 1.00000
  Hf4 Hf 0.83509 0.33083 0.33365 1.00000
  Hf5 Hf 0.50000 0.50000 0.50000 1.00000
  Hf6 Hf 0.66917 0.16491 0.16635 1.00000
  Hf7 Hf 0.33083 0.83509 0.83365 1.00000
  Hf8 Hf 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.16579 0.17693 0.66485 1.00000
  Ta2 Ta 0.83421 0.82307 0.33515 1.00000
  Ta3 Ta 0.82307 0.83421 0.83515 1.00000
  Ta4 Ta 0.17693 0.16579 0.16485 1.00000
  O1 O 0.72225 0.47378 0.55431 1.00000
  O2 O 0.38718 0.13350 0.22415 1.00000
  O3 O 0.05091 0.80897 0.88515 1.00000
  O4 O 0.52622 0.27775 0.94569 1.00000
  O5 O 0.19103 0.94909 0.61485 1.00000
  O6 O 0.86650 0.61282 0.27585 1.00000
  O7 O 0.32816 0.67184 0.75000 1.00000
  O8 O 0.99898 0.33400 0.41673 1.00000
  O9 O 0.66600 0.00102 0.08327 1.00000
  O10 O 0.92154 0.07846 0.75000 1.00000
  O11 O 0.58438 0.75305 0.41558 1.00000
  O12 O 0.24695 0.41562 0.08442 1.00000
  O13 O 0.32534 0.08481 0.74852 1.00000
  O14 O 0.00286 0.75290 0.41513 1.00000
  O15 O 0.66615 0.41275 0.08294 1.00000
  O16 O 0.91519 0.67466 0.75148 1.00000
  O17 O 0.58725 0.33385 0.41706 1.00000
  O18 O 0.24710 0.99714 0.08487 1.00000
  O19 O 0.94909 0.19103 0.11485 1.00000
  O20 O 0.61282 0.86650 0.77585 1.00000
  O21 O 0.27775 0.52622 0.44569 1.00000
  O22 O 0.13350 0.38718 0.72415 1.00000
  O23 O 0.80897 0.05091 0.38515 1.00000
  O24 O 0.47378 0.72225 0.05431 1.00000
  O25 O 0.33400 0.99898 0.91673 1.00000
  O26 O 0.00102 0.66600 0.58327 1.00000
  O27 O 0.67184 0.32816 0.25000 1.00000
  O28 O 0.75305 0.58438 0.91558 1.00000
  O29 O 0.41562 0.24695 0.58442 1.00000
  O30 O 0.07846 0.92154 0.25000 1.00000
  O31 O 0.33385 0.58725 0.91706 1.00000
  O32 O 0.99714 0.24710 0.58487 1.00000
  O33 O 0.67466 0.91519 0.25148 1.00000
  O34 O 0.75290 0.00286 0.91513 1.00000
  O35 O 0.41275 0.66615 0.58294 1.00000
  O36 O 0.08481 0.32534 0.24852 1.00000
  O37 O 0.04146 0.29226 0.91726 1.00000
  O38 O 0.70774 0.95854 0.58274 1.00000
  O39 O 0.37532 0.62468 0.25000 1.00000
  O40 O 0.62468 0.37532 0.75000 1.00000
  O41 O 0.29226 0.04146 0.41726 1.00000
  O42 O 0.95854 0.70774 0.08274 1.00000
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