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BaHoMgNbO6

Alexandria ALEX

Alex-ID: agm002174863 · Space group: P1 (#1)

Basic Information

Formula
BaHoMgNbO6
Alex-ID
agm002174863
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.37
ų
Cell a
5.7038
Å
Cell b
5.6873
Å
Cell c
5.7333
Å
α angle
89.00
°
β angle
120.12
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHoMgNbO6
Mg
1.00 · 10.0%
Nb
1.00 · 10.0%
Ho
1.00 · 10.0%
O
6.00 · 60.0%
Ba
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-3.3470
eV/atom
Corrected total energy
-81.3845
eV
Raw total energy
-77.1708
eV

Electronic Structure

Indirect band gap
3.3045
eV
Direct band gap
3.4491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_3_spg8

Decomposition

Ba3MgNb2O9 HoNbO4 MgO Ho2O3

Computed at

2023-03-26 13:29:09.912463

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: agm002174863).

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 agm002174863
data_agm002174863
_cell_length_a     5.70379
_cell_length_b     5.68729
_cell_length_c     5.73328
_cell_angle_alpha  88.99677
_cell_angle_beta   120.11953
_cell_angle_gamma  120.00938
_cell_volume       132.36559
_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
  Mg1 Mg 0.00969 0.00634 0.00409 1.00000
  Nb1 Nb 0.00144 0.49926 0.50163 1.00000
  Ho1 Ho 0.56725 0.78343 0.28586 1.00000
  O1 O 0.95871 0.76721 0.68490 1.00000
  O2 O 0.88690 0.19793 0.68231 1.00000
  O3 O 0.51090 0.34931 0.22164 1.00000
  O4 O 0.47030 0.71020 0.82821 1.00000
  O5 O 0.13571 0.74330 0.26539 1.00000
  O6 O 0.95323 0.18904 0.26867 1.00000
  Ba1 Ba 0.50587 0.25397 0.75731 1.00000
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