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HEAS Data Platform · Materials Science Database

BaYbMgNbO6

Alexandria ALEX

Alex-ID: agm002174872 · Space group: P1 (#1)

Basic Information

Formula
BaYbMgNbO6
Alex-ID
agm002174872
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.10
ų
Cell a
5.7130
Å
Cell b
5.7869
Å
Cell c
5.7220
Å
α angle
89.74
°
β angle
120.12
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYbMgNbO6
Mg
1.00 · 10.0%
Nb
1.00 · 10.0%
Yb
1.00 · 10.0%
Ba
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-3.1346
eV/atom
Corrected total energy
-76.2084
eV
Raw total energy
-71.9947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
13.3542
Total magnetisation
1.0900
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Ba3MgNb2O9 Yb2Nb2O7 Yb2O3 BaO10 MgO

Computed at

2023-03-26 13:40:35.142271

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: agm002174872).

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 agm002174872
data_agm002174872
_cell_length_a     5.71296
_cell_length_b     5.78689
_cell_length_c     5.72198
_cell_angle_alpha  89.73882
_cell_angle_beta   120.12193
_cell_angle_gamma  120.35395
_cell_volume       133.10352
_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 0.00018 0.99724 0.00236 1.00000
  Nb1 Nb 0.00031 0.49830 0.50315 1.00000
  Yb1 Yb 0.49762 0.71757 0.27823 1.00000
  Ba1 Ba 0.49830 0.24434 0.75041 1.00000
  O1 O 0.93156 0.73240 0.69227 1.00000
  O2 O 0.89030 0.17775 0.65256 1.00000
  O3 O 0.51464 0.31532 0.20881 1.00000
  O4 O 0.48025 0.73414 0.85742 1.00000
  O5 O 0.11850 0.77601 0.28525 1.00000
  O6 O 0.06834 0.30692 0.26953 1.00000
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