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BaLi2Zr2O7

Alexandria ALEX

Alex-ID: agm002284558 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaLi2Zr2O7
Alex-ID
agm002284558
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.71
ų
Cell a
4.1671
Å
Cell b
4.1672
Å
Cell c
10.0992
Å
α angle
101.93
°
β angle
101.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2Zr2O7
O
7.00 · 58.3%
Ba
1.00 · 8.3%
Zr
2.00 · 16.7%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-2.9081
eV/atom
Corrected total energy
-92.4511
eV
Raw total energy
-87.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
7.0769
Total magnetisation
2.0484
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

LiO8 Li2ZrO3 BaZrO3 ZrO2

Computed at

2019-01-04 17:54:01

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: agm002284558).

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 agm002284558
data_agm002284558
_cell_length_a     4.16713
_cell_length_b     4.16718
_cell_length_c     10.09916
_cell_angle_alpha  101.93300
_cell_angle_beta   101.93288
_cell_angle_gamma  90.00891
_cell_volume       167.70704
_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
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.60358 0.10372 0.20752 1.00000
  O3 O 0.10371 0.60358 0.20751 1.00000
  O4 O 0.39642 0.89628 0.79248 1.00000
  O5 O 0.89629 0.39642 0.79249 1.00000
  O6 O 0.27695 0.27695 0.55417 1.00000
  O7 O 0.72305 0.72305 0.44583 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.61909 0.61909 0.23811 1.00000
  Zr2 Zr 0.38091 0.38091 0.76189 1.00000
  Li1 Li 0.25003 0.74997 0.50001 1.00000
  Li2 Li 0.74997 0.25003 0.49999 1.00000
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