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Ba2ZrInGe2O9F

Alexandria ALEX

Alex-ID: agm010343271 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2ZrInGe2O9F
Alex-ID
agm010343271
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.95
ų
Cell a
6.0194
Å
Cell b
6.0767
Å
Cell c
7.8863
Å
α angle
103.01
°
β angle
105.09
°
γ angle
106.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZrInGe2O9F
Ba
2.00 · 12.5%
Zr
1.00 · 6.3%
In
1.00 · 6.3%
Ge
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-2.8517
eV/atom
Corrected total energy
-116.0704
eV
Raw total energy
-109.7497
eV

Electronic Structure

Indirect band gap
3.1103
eV
Direct band gap
3.1653
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

BaZr(GeO3)3 In2O3 BaGeO3 BaF2 ZrO2

Computed at

2024-05-05 04:46:03.660942

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: agm010343271).

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 agm010343271
data_agm010343271
_cell_length_a     6.01939
_cell_length_b     6.07667
_cell_length_c     7.88635
_cell_angle_alpha  103.00566
_cell_angle_beta   105.08890
_cell_angle_gamma  106.38622
_cell_volume       252.95447
_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 0.16791 0.84632 0.22265 1.00000
  Ba2 Ba 0.82777 0.15295 0.78211 1.00000
  Zr1 Zr 0.50607 0.49571 0.51506 1.00000
  In1 In 0.49991 0.49840 0.98976 1.00000
  Ge1 Ge 0.18535 0.80456 0.74761 1.00000
  Ge2 Ge 0.81265 0.19692 0.25180 1.00000
  O1 O 0.81218 0.40750 0.12606 1.00000
  O2 O 0.37777 0.78701 0.60807 1.00000
  O3 O 0.18304 0.59725 0.87802 1.00000
  O4 O 0.62157 0.21098 0.39124 1.00000
  O5 O 0.87771 0.74114 0.59649 1.00000
  O6 O 0.73228 0.90298 0.09165 1.00000
  O7 O 0.12603 0.26531 0.39255 1.00000
  O8 O 0.26576 0.09595 0.91221 1.00000
  O9 O 0.57108 0.42663 0.74604 1.00000
  F1 F 0.43292 0.57039 0.24867 1.00000
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