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Ba2HoTaO6

Alexandria ALEX

Alex-ID: agm002174445 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2HoTaO6
Alex-ID
agm002174445
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.23
ų
Cell a
6.0170
Å
Cell b
6.0170
Å
Cell c
6.0189
Å
α angle
90.09
°
β angle
119.89
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoTaO6
Ba
2.00 · 20.0%
Ho
1.00 · 10.0%
O
6.00 · 60.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5954
eV/atom
Corrected total energy
-85.9801
eV
Raw total energy
-81.7663
eV

Electronic Structure

Indirect band gap
3.4459
eV
Direct band gap
3.4459
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2HoTaO6

Computed at

2018-06-08 17:51:20

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: agm002174445).

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 agm002174445
data_agm002174445
_cell_length_a     6.01702
_cell_length_b     6.01702
_cell_length_c     6.01890
_cell_angle_alpha  90.08997
_cell_angle_beta   119.88517
_cell_angle_gamma  120.00067
_cell_volume       154.23108
_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 0.50054 0.75015 0.25070 1.00000
  Ba2 Ba 0.49946 0.24985 0.74930 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  O1 O 0.52737 0.27781 0.27853 1.00000
  O2 O 0.99929 0.24885 0.72147 1.00000
  O3 O 0.47263 0.72219 0.72147 1.00000
  O4 O 0.00071 0.75115 0.27853 1.00000
  O5 O 0.02845 0.73622 0.76467 1.00000
  O6 O 0.97155 0.26378 0.23533 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
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