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Ba8Fe(GeO7)2

Alexandria ALEX

Alex-ID: agm008928044 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ba8Fe(GeO7)2
Alex-ID
agm008928044
Elements
4
Sites
25
Space group
C2 (#5)
Crystal system
monoclinic
Volume
452.19
ų
Cell a
10.6168
Å
Cell b
10.6168
Å
Cell c
7.8248
Å
α angle
70.69
°
β angle
70.69
°
γ angle
33.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Fe(GeO7)2
Ba
8.00 · 32.0%
Fe
1.00 · 4.0%
Ge
2.00 · 8.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.7449
eV/atom
Corrected total energy
-171.1178
eV
Raw total energy
-158.5528
eV

Electronic Structure

Indirect band gap
0.8682
eV
Direct band gap
0.8800
eV
DOS at Fermi level
-0.0917
Total magnetisation
4.1743
μB

Additional Information

Prototype ID

AB2C8D14_0_spg5

Decomposition

Ba3GeO5 Ba2FeO4

Computed at

2024-09-05 15:10:30.208248

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: agm008928044).

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 agm008928044
data_agm008928044
_cell_length_a     10.61676
_cell_length_b     10.61676
_cell_length_c     7.82479
_cell_angle_alpha  70.68774
_cell_angle_beta   70.68774
_cell_angle_gamma  33.10927
_cell_volume       452.18583
_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 0.52437 0.52318 0.70512 1.00000
  Ba2 Ba 0.90262 0.91888 0.95460 1.00000
  Ba3 Ba 0.83942 0.83594 0.47825 1.00000
  Ba4 Ba 0.68350 0.68017 0.21453 1.00000
  Ba5 Ba 0.47682 0.47563 0.29488 1.00000
  Ba6 Ba 0.16406 0.16058 0.52175 1.00000
  Ba7 Ba 0.08112 0.09738 0.04540 1.00000
  Ba8 Ba 0.31983 0.31650 0.78547 1.00000
  Fe1 Fe 0.00421 0.99579 0.50000 1.00000
  Ge1 Ge 0.30256 0.34486 0.20612 1.00000
  Ge2 Ge 0.65514 0.69744 0.79388 1.00000
  O1 O 0.99624 0.60228 0.20660 1.00000
  O2 O 0.29418 0.84422 0.38632 1.00000
  O3 O 0.42668 0.38345 0.02322 1.00000
  O4 O 0.97515 0.94584 0.24043 1.00000
  O5 O 0.36832 0.29271 0.42271 1.00000
  O6 O 0.70729 0.63168 0.57729 1.00000
  O7 O 0.15578 0.70582 0.61368 1.00000
  O8 O 0.88654 0.59561 0.83676 1.00000
  O9 O 0.39772 0.00376 0.79340 1.00000
  O10 O 0.71326 0.15043 0.61464 1.00000
  O11 O 0.05416 0.02485 0.75957 1.00000
  O12 O 0.84957 0.28674 0.38536 1.00000
  O13 O 0.40439 0.11346 0.16324 1.00000
  O14 O 0.61655 0.57332 0.97678 1.00000
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