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Ba2HoTa(NiO4)2

Alexandria ALEX

Alex-ID: agm011157587 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ba2HoTa(NiO4)2
Alex-ID
agm011157587
Elements
5
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
378.92
ų
Cell a
12.4180
Å
Cell b
12.4180
Å
Cell c
12.4180
Å
α angle
153.57
°
β angle
153.57
°
γ angle
37.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoTa(NiO4)2
Ba
4.00 · 14.3%
Ho
2.00 · 7.1%
Ta
2.00 · 7.1%
Ni
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-2.7292
eV/atom
Corrected total energy
-219.4389
eV
Raw total energy
-199.5462
eV

Electronic Structure

Indirect band gap
0.0983
eV
Direct band gap
0.0983
eV
DOS at Fermi level
0.5927
Total magnetisation
7.9853
μB

Additional Information

Prototype ID

ABC2D2E8_33_spg140

Decomposition

Ba2HoTaO6 NiO

Computed at

2024-08-18 17:33:16.041244

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: agm011157587).

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 agm011157587
data_agm011157587
_cell_length_a     12.41805
_cell_length_b     12.41805
_cell_length_c     12.41805
_cell_angle_alpha  153.56573
_cell_angle_beta   153.56573
_cell_angle_gamma  37.73111
_cell_volume       378.92345
_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 0.90005 0.40005 0.50000 1.00000
  Ba2 Ba 0.09995 0.59995 0.50000 1.00000
  Ba3 Ba 0.40005 0.90005 0.50000 1.00000
  Ba4 Ba 0.59995 0.09995 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.82585 0.82585 0.00000 1.00000
  Ni2 Ni 0.67415 0.67415 0.00000 1.00000
  Ni3 Ni 0.17415 0.17415 0.00000 1.00000
  Ni4 Ni 0.32585 0.32585 0.00000 1.00000
  O1 O 0.23143 0.73143 0.96286 1.00000
  O2 O 0.26857 0.23143 0.50000 1.00000
  O3 O 0.73143 0.76857 0.50000 1.00000
  O4 O 0.76857 0.26857 0.03714 1.00000
  O5 O 0.09073 0.59073 0.05856 1.00000
  O6 O 0.90927 0.40927 0.94144 1.00000
  O7 O 0.46783 0.96783 0.05856 1.00000
  O8 O 0.40927 0.46783 0.50000 1.00000
  O9 O 0.96783 0.90927 0.50000 1.00000
  O10 O 0.03217 0.09073 0.50000 1.00000
  O11 O 0.59073 0.53217 0.50000 1.00000
  O12 O 0.53217 0.03217 0.94144 1.00000
  O13 O 0.41570 0.41570 0.00000 1.00000
  O14 O 0.08430 0.08430 0.00000 1.00000
  O15 O 0.58430 0.58430 0.00000 1.00000
  O16 O 0.91570 0.91570 0.00000 1.00000
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