Navigation

HEAS Data Platform · Materials Science Database

BaNdZr2O6

Alexandria ALEX

Alex-ID: agm005268499 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
BaNdZr2O6
Alex-ID
agm005268499
Elements
4
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.96
ų
Cell a
5.8617
Å
Cell b
5.8617
Å
Cell c
4.2782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdZr2O6
Ba
1.00 · 10.0%
Nd
1.00 · 10.0%
Zr
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-3.5037
eV/atom
Corrected total energy
-88.5781
eV
Raw total energy
-84.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2098_spg65

Decomposition

Nd4Zr3O12 BaZrO3 Zr3O Nd2O3

Computed at

2023-04-21 09:37:33.142681

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: agm005268499).

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 agm005268499
data_agm005268499
_cell_length_a     5.86173
_cell_length_b     5.86173
_cell_length_c     4.27823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.30959
_cell_volume       146.96093
_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 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.68036 0.68036 0.00000 1.00000
  O4 O 0.31964 0.31964 0.00000 1.00000
  O5 O 0.19648 0.80352 0.00000 1.00000
  O6 O 0.80352 0.19648 0.00000 1.00000
Get direct link