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Ba6Ho2Ni(PtO6)3

Alexandria ALEX

Alex-ID: agm010900537 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba6Ho2Ni(PtO6)3
Alex-ID
agm010900537
Elements
5
Sites
30
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
456.25
ų
Cell a
5.9418
Å
Cell b
5.9418
Å
Cell c
14.9221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ho2Ni(PtO6)3
Ba
6.00 · 20.0%
Ho
2.00 · 6.7%
Ni
1.00 · 3.3%
Pt
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-2.3577
eV/atom
Corrected total energy
-204.7212
eV
Raw total energy
-189.9159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1773
Total magnetisation
0.9483
μB

Additional Information

Prototype ID

AB2C3D6E18_6_spg156

Decomposition

BaNiO3 Ba3HoPt2O9 Ba2HoPtO6

Computed at

2024-11-10 21:24:51.991722

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: agm010900537).

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 agm010900537
data_agm010900537
_cell_length_a     5.94182
_cell_length_b     5.94182
_cell_length_c     14.92213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       456.24785
_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 0.00000 0.00000 0.57401 1.00000
  Ba2 Ba 0.33333 0.66667 0.39746 1.00000
  Ba3 Ba 0.33333 0.66667 0.09990 1.00000
  Ba4 Ba 0.00000 0.00000 0.91408 1.00000
  Ba5 Ba 0.66667 0.33333 0.25494 1.00000
  Ba6 Ba 0.66667 0.33333 0.74599 1.00000
  Ho1 Ho 0.66667 0.33333 0.49478 1.00000
  Ho2 Ho 0.66667 0.33333 0.00299 1.00000
  Ni1 Ni 0.00000 0.00000 0.34763 1.00000
  Pt1 Pt 0.33333 0.66667 0.65876 1.00000
  Pt2 Pt 0.33333 0.66667 0.84353 1.00000
  Pt3 Pt 0.00000 0.00000 0.16417 1.00000
  O1 O 0.84156 0.15844 0.08718 1.00000
  O2 O 0.84156 0.68312 0.08718 1.00000
  O3 O 0.31688 0.15844 0.08718 1.00000
  O4 O 0.49308 0.50692 0.91797 1.00000
  O5 O 0.49308 0.98616 0.91797 1.00000
  O6 O 0.01384 0.50692 0.91797 1.00000
  O7 O 0.49386 0.50614 0.58517 1.00000
  O8 O 0.49386 0.98772 0.58517 1.00000
  O9 O 0.01228 0.50614 0.58517 1.00000
  O10 O 0.84048 0.15952 0.41160 1.00000
  O11 O 0.84048 0.68095 0.41160 1.00000
  O12 O 0.31905 0.15952 0.41160 1.00000
  O13 O 0.15230 0.84770 0.24694 1.00000
  O14 O 0.15230 0.30460 0.24694 1.00000
  O15 O 0.69540 0.84770 0.24694 1.00000
  O16 O 0.18467 0.81533 0.75171 1.00000
  O17 O 0.18467 0.36934 0.75171 1.00000
  O18 O 0.63066 0.81533 0.75171 1.00000
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