Ba3HfTa4O15
Alexandria ALEXAlex-ID: agm005265696 · Space group: Pc (#7)
Basic Information
Formula
Ba3HfTa4O15
Alex-ID
agm005265696
Elements
4
Sites
46
Space group
Pc (#7)
Crystal system
monoclinic
Volume
664.54
ų
Cell a
4.0325
Å
Cell b
12.8483
Å
Cell c
12.8262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3HfTa4O15
Ba
6.00 · 13.0%
Hf
2.00 · 4.3%
Ta
8.00 · 17.4%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0112
eV/atom
Formation energy
-3.5335
eV/atom
Corrected total energy
-437.5509
eV
Raw total energy
-416.4822
eV
Electronic Structure
Indirect band gap
2.3952
eV
Direct band gap
2.7432
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D15_8_spg7
Decomposition
BaTa2O6 BaHfO3
Computed at
2024-10-07 01:46:39
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: agm005265696).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005265696
data_agm005265696
_cell_length_a 4.03255
_cell_length_b 12.84830
_cell_length_c 12.82623
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.07800
_cell_volume 664.54387
_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
Ba1 Ba 0.62500 0.83664 0.31406 1.00000
Ba2 Ba 0.63044 0.15251 0.68569 1.00000
Ba3 Ba 0.63044 0.65251 0.81431 1.00000
Ba4 Ba 0.62500 0.33664 0.18594 1.00000
Ba5 Ba 0.62125 0.49684 0.49917 1.00000
Ba6 Ba 0.62125 0.99684 0.00083 1.00000
Hf1 Hf 0.11694 0.28145 0.42439 1.00000
Hf2 Hf 0.11694 0.78145 0.07561 1.00000
Ta1 Ta 0.12889 0.71334 0.57265 1.00000
Ta2 Ta 0.12889 0.21334 0.92735 1.00000
Ta3 Ta 0.12958 0.42029 0.71215 1.00000
Ta4 Ta 0.12641 0.57623 0.28782 1.00000
Ta5 Ta 0.12958 0.92029 0.78785 1.00000
Ta6 Ta 0.12641 0.07623 0.21218 1.00000
Ta7 Ta 0.14687 0.00056 0.50066 1.00000
Ta8 Ta 0.14687 0.50056 0.99934 1.00000
O1 O 0.11459 0.50065 0.15527 1.00000
O2 O 0.11425 0.49951 0.84583 1.00000
O3 O 0.11425 0.99951 0.65417 1.00000
O4 O 0.11459 0.00065 0.34473 1.00000
O5 O 0.11573 0.15187 0.51570 1.00000
O6 O 0.11397 0.84293 0.49356 1.00000
O7 O 0.11573 0.65187 0.98430 1.00000
O8 O 0.11397 0.34293 0.00644 1.00000
O9 O 0.61850 0.99685 0.49794 1.00000
O10 O 0.61850 0.49685 0.00206 1.00000
O11 O 0.61679 0.29981 0.41379 1.00000
O12 O 0.61557 0.70661 0.58173 1.00000
O13 O 0.61557 0.20661 0.91827 1.00000
O14 O 0.61679 0.79981 0.08621 1.00000
O15 O 0.61595 0.42787 0.71000 1.00000
O16 O 0.61684 0.58110 0.29583 1.00000
O17 O 0.61595 0.92787 0.79000 1.00000
O18 O 0.61684 0.08110 0.20417 1.00000
O19 O 0.11664 0.43799 0.35590 1.00000
O20 O 0.11466 0.57151 0.64757 1.00000
O21 O 0.11466 0.07151 0.85243 1.00000
O22 O 0.11664 0.93799 0.14410 1.00000
O23 O 0.11513 0.36375 0.57142 1.00000
O24 O 0.11683 0.63912 0.43741 1.00000
O25 O 0.11513 0.86375 0.92858 1.00000
O26 O 0.11683 0.13912 0.06259 1.00000
O27 O 0.11757 0.71903 0.22657 1.00000
O28 O 0.11657 0.28355 0.78276 1.00000
O29 O 0.11657 0.78355 0.71724 1.00000
O30 O 0.11757 0.21903 0.27343 1.00000
