BaNaFeGe2O7

Alexandria ALEX

Alex-ID: agm010905063 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

BaNaFeGe2O7

Alex-ID

agm010905063

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

383.65

Å³

Cell a

5.6542

Cell b

8.2783

Cell c

8.2018

α angle

90.00

β angle

92.11

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaNaFeGe2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0043

eV/atom

Formation energy

-2.3246

eV/atom

Corrected total energy

-167.0828

Raw total energy

-151.7848

Electronic Structure

Indirect band gap

2.7464

Direct band gap

2.8017

DOS at Fermi level

0.0000

Total magnetisation

10.2370

μB

Additional Information

Prototype ID

ABCD2E7_109_spg1

Decomposition

BaGeO3 NaFe(GeO3)2 NaFeO2

Computed at

2025-03-23 06:18:52

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: agm010905063).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010905063
data_agm010905063
_cell_length_a     5.65422
_cell_length_b     8.27833
_cell_length_c     8.20180
_cell_angle_alpha  90.00000
_cell_angle_beta   92.10668
_cell_angle_gamma  90.00000
_cell_volume       383.64621
_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 0.51130 0.66210 0.60194 1.00000
  Ba2 Ba 0.48870 0.16210 0.39806 1.00000
  Na1 Na 0.48188 0.28778 0.90299 1.00000
  Na2 Na 0.51812 0.78778 0.09701 1.00000
  Fe1 Fe 0.99598 0.49891 0.25467 1.00000
  Fe2 Fe 0.00402 0.99891 0.74533 1.00000
  Ge1 Ge 0.95428 0.14662 0.09547 1.00000
  Ge2 Ge 0.04572 0.64662 0.90453 1.00000
  Ge3 Ge 0.96174 0.86097 0.37726 1.00000
  Ge4 Ge 0.03826 0.36097 0.62274 1.00000
  O1 O 0.25774 0.16236 0.10722 1.00000
  O2 O 0.74226 0.66236 0.89278 1.00000
  O3 O 0.26544 0.86574 0.39703 1.00000
  O4 O 0.73456 0.36574 0.60297 1.00000
  O5 O 0.18439 0.42857 0.44170 1.00000
  O6 O 0.81561 0.92857 0.55830 1.00000
  O7 O 0.18283 0.60131 0.09762 1.00000
  O8 O 0.81717 0.10131 0.90238 1.00000
  O9 O 0.80802 0.32293 0.17215 1.00000
  O10 O 0.19198 0.82293 0.82785 1.00000
  O11 O 0.81138 0.67387 0.33546 1.00000
  O12 O 0.18862 0.17387 0.66454 1.00000
  O13 O 0.17460 0.48874 0.77857 1.00000
  O14 O 0.82540 0.98874 0.22143 1.00000

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