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Ba2HfFeGe2O9F

Alexandria ALEX

Alex-ID: agm010343065 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2HfFeGe2O9F
Alex-ID
agm010343065
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
238.22
ų
Cell a
5.9568
Å
Cell b
5.9474
Å
Cell c
7.6685
Å
α angle
105.88
°
β angle
102.43
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HfFeGe2O9F
Ba
2.00 · 12.5%
Hf
1.00 · 6.3%
Fe
1.00 · 6.3%
Ge
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-2.8747
eV/atom
Corrected total energy
-123.5358
eV
Raw total energy
-114.4822
eV

Electronic Structure

Indirect band gap
2.6140
eV
Direct band gap
2.6207
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0704
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

BaGeO3 BaHf(GeO3)3 Fe2O3 BaF2 HfO2

Computed at

2024-06-01 02:00:51.868818

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: agm010343065).

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 agm010343065
data_agm010343065
_cell_length_a     5.95678
_cell_length_b     5.94742
_cell_length_c     7.66848
_cell_angle_alpha  105.88133
_cell_angle_beta   102.42683
_cell_angle_gamma  106.13180
_cell_volume       238.22113
_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 0.16156 0.83479 0.78041 1.00000
  Ba2 Ba 0.83948 0.16936 0.21530 1.00000
  Hf1 Hf 0.50206 0.49449 0.48559 1.00000
  Fe1 Fe 0.50407 0.49926 0.01329 1.00000
  Ge1 Ge 0.19244 0.80940 0.25641 1.00000
  Ge2 Ge 0.80685 0.19303 0.74403 1.00000
  O1 O 0.59388 0.20402 0.87499 1.00000
  O2 O 0.21032 0.62384 0.40575 1.00000
  O3 O 0.40329 0.79952 0.12210 1.00000
  O4 O 0.78960 0.37728 0.59473 1.00000
  O5 O 0.26001 0.12587 0.40817 1.00000
  O6 O 0.10839 0.27916 0.90351 1.00000
  O7 O 0.73433 0.87161 0.60144 1.00000
  O8 O 0.89205 0.72226 0.09276 1.00000
  O9 O 0.54634 0.42183 0.23668 1.00000
  F1 F 0.45535 0.57427 0.76482 1.00000
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