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HEAS Data Platform · Materials Science Database

Ba4Fe2NiGe3O14

Alexandria ALEX

Alex-ID: agm010845376 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba4Fe2NiGe3O14
Alex-ID
agm010845376
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
407.68
ų
Cell a
5.6525
Å
Cell b
8.4517
Å
Cell c
8.5339
Å
α angle
89.68
°
β angle
90.28
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Fe2NiGe3O14
Ba
4.00 · 16.7%
Fe
2.00 · 8.3%
Ni
1.00 · 4.2%
Ge
3.00 · 12.5%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-2.4243
eV/atom
Corrected total energy
-171.8493
eV
Raw total energy
-154.3872
eV

Electronic Structure

Indirect band gap
2.3857
eV
Direct band gap
2.3936
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9853
μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

Ba2Fe2GeO7 BaGeO3 NiO

Computed at

2024-04-08 15:12:06

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: agm010845376).

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 agm010845376
data_agm010845376
_cell_length_a     5.65247
_cell_length_b     8.45169
_cell_length_c     8.53387
_cell_angle_alpha  89.67796
_cell_angle_beta   90.28108
_cell_angle_gamma  90.11235
_cell_volume       407.67530
_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 0.48165 0.66596 0.17364 1.00000
  Ba2 Ba 0.50255 0.82985 0.65310 1.00000
  Ba3 Ba 0.49443 0.33917 0.83211 1.00000
  Ba4 Ba 0.50700 0.15700 0.33323 1.00000
  Fe1 Fe 0.00722 0.00096 0.99830 1.00000
  Fe2 Fe 0.02836 0.85769 0.35911 1.00000
  Ni1 Ni 0.99183 0.50011 0.50164 1.00000
  Ge1 Ge 0.96574 0.64210 0.86283 1.00000
  Ge2 Ge 0.03738 0.14297 0.63970 1.00000
  Ge3 Ge 0.96810 0.35730 0.13864 1.00000
  O1 O 0.83959 0.50548 0.00691 1.00000
  O2 O 0.16450 0.00787 0.50419 1.00000
  O3 O 0.70376 0.86338 0.36058 1.00000
  O4 O 0.27274 0.64238 0.86720 1.00000
  O5 O 0.72867 0.13814 0.64238 1.00000
  O6 O 0.27478 0.35424 0.12915 1.00000
  O7 O 0.18854 0.67144 0.41951 1.00000
  O8 O 0.82463 0.82426 0.92026 1.00000
  O9 O 0.17997 0.32478 0.59401 1.00000
  O10 O 0.82168 0.17999 0.06844 1.00000
  O11 O 0.82765 0.40290 0.31665 1.00000
  O12 O 0.18067 0.08027 0.82145 1.00000
  O13 O 0.81764 0.58314 0.68963 1.00000
  O14 O 0.19093 0.92863 0.16735 1.00000
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