BaNa5In5Fe(GeO3)12

Alexandria ALEX

Alex-ID: agm010376401 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

BaNa5In5Fe(GeO3)12

Alex-ID

agm010376401

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

800.04

Å³

Cell a

7.0169

Cell b

7.0169

Cell c

17.0225

α angle

77.97

β angle

102.03

γ angle

96.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaNa5In5Fe(GeO3)12

1.00 · 1.7%

5.00 · 8.3%

1.00 · 1.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0135

eV/atom

Formation energy

-2.1552

eV/atom

Corrected total energy

-394.0444

Raw total energy

-366.0289

Electronic Structure

Indirect band gap

0.9910

Direct band gap

1.0383

DOS at Fermi level

-0.0700

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

NaIn(GeO3)2 BaGe4O9 Fe2GeO4 Ba2FeGe2O7

Computed at

2024-12-11 15:19:02

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: agm010376401).

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 agm010376401
data_agm010376401
_cell_length_a     7.01686
_cell_length_b     7.01686
_cell_length_c     17.02252
_cell_angle_alpha  77.97137
_cell_angle_beta   102.02863
_cell_angle_gamma  96.04859
_cell_volume       800.04250
_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 0.31300 0.31300 0.50000 1.00000
  Na1 Na 0.70176 0.69460 0.66204 1.00000
  Na2 Na 0.30900 0.30121 0.83050 1.00000
  Na3 Na 0.69237 0.69237 0.00000 1.00000
  Na4 Na 0.30121 0.30900 0.16950 1.00000
  Na5 Na 0.69460 0.70176 0.33796 1.00000
  In1 In 0.10015 0.08282 0.66917 1.00000
  In2 In 0.90167 0.88961 0.83676 1.00000
  In3 In 0.10534 0.10534 0.00000 1.00000
  In4 In 0.88961 0.90167 0.16324 1.00000
  In5 In 0.08282 0.10015 0.33083 1.00000
  Fe1 Fe 0.88989 0.88989 0.50000 1.00000
  Ge1 Ge 0.62983 0.18982 0.67773 1.00000
  Ge2 Ge 0.19995 0.61650 0.66130 1.00000
  Ge3 Ge 0.80637 0.37951 0.83950 1.00000
  Ge4 Ge 0.38227 0.79304 0.82947 1.00000
  Ge5 Ge 0.61877 0.20248 0.00335 1.00000
  Ge6 Ge 0.20248 0.61877 0.99665 1.00000
  Ge7 Ge 0.79304 0.38227 0.17053 1.00000
  Ge8 Ge 0.37951 0.80637 0.16050 1.00000
  Ge9 Ge 0.61650 0.19995 0.33870 1.00000
  Ge10 Ge 0.18982 0.62983 0.32227 1.00000
  Ge11 Ge 0.81312 0.37762 0.50782 1.00000
  Ge12 Ge 0.37762 0.81312 0.49218 1.00000
  O1 O 0.34259 0.62819 0.58229 1.00000
  O2 O 0.39540 0.08669 0.64821 1.00000
  O3 O 0.81163 0.01943 0.70729 1.00000
  O4 O 0.03054 0.79854 0.63112 1.00000
  O5 O 0.11296 0.37544 0.68964 1.00000
  O6 O 0.62409 0.32967 0.75310 1.00000
  O7 O 0.37892 0.65512 0.75151 1.00000
  O8 O 0.90573 0.61154 0.80613 1.00000
  O9 O 0.97229 0.19065 0.87047 1.00000
  O10 O 0.19663 0.96304 0.79936 1.00000
  O11 O 0.61676 0.89159 0.86118 1.00000
  O12 O 0.67144 0.38494 0.91742 1.00000
  O13 O 0.33589 0.61502 0.91801 1.00000
  O14 O 0.38528 0.10454 0.97036 1.00000
  O15 O 0.80502 0.03310 0.03432 1.00000
  O16 O 0.03310 0.80502 0.96568 1.00000
  O17 O 0.10454 0.38528 0.02964 1.00000
  O18 O 0.61502 0.33589 0.08199 1.00000
  O19 O 0.38494 0.67144 0.08258 1.00000
  O20 O 0.89159 0.61676 0.13882 1.00000
  O21 O 0.96304 0.19663 0.20064 1.00000
  O22 O 0.19065 0.97229 0.12953 1.00000
  O23 O 0.61154 0.90573 0.19387 1.00000
  O24 O 0.65512 0.37892 0.24849 1.00000
  O25 O 0.32967 0.62409 0.24690 1.00000
  O26 O 0.37544 0.11296 0.31036 1.00000
  O27 O 0.79854 0.03054 0.36888 1.00000
  O28 O 0.01943 0.81163 0.29271 1.00000
  O29 O 0.08669 0.39540 0.35179 1.00000
  O30 O 0.62819 0.34259 0.41771 1.00000
  O31 O 0.37049 0.67651 0.41117 1.00000
  O32 O 0.91277 0.61056 0.47931 1.00000
  O33 O 0.96577 0.17996 0.53929 1.00000
  O34 O 0.17996 0.96577 0.46071 1.00000
  O35 O 0.61056 0.91277 0.52069 1.00000
  O36 O 0.67651 0.37049 0.58883 1.00000

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