Ba5NaErFe5(GeO3)12

Alexandria ALEX

Alex-ID: agm010344557 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba5NaErFe5(GeO3)12

Alex-ID

agm010344557

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

844.06

Å³

Cell a

7.1894

Cell b

7.1894

Cell c

16.9312

α angle

79.29

β angle

79.29

γ angle

85.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5NaErFe5(GeO3)12

5.00 · 8.3%

1.00 · 1.7%

5.00 · 8.3%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0604

eV/atom

Formation energy

-2.3568

eV/atom

Corrected total energy

-433.1216

Raw total energy

-394.1742

Electronic Structure

Indirect band gap

1.8907

Direct band gap

1.8907

DOS at Fermi level

0.0000

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

BaNaEr(GeO3)3 BaGe4O9 Fe2GeO4 Ba2FeGe2O7

Computed at

2024-08-24 23:53:01.032842

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: agm010344557).

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 agm010344557
data_agm010344557
_cell_length_a     7.18936
_cell_length_b     7.18936
_cell_length_c     16.93118
_cell_angle_alpha  79.28849
_cell_angle_beta   79.28849
_cell_angle_gamma  85.56259
_cell_volume       844.05807
_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 0.31301 0.69488 0.32711 1.00000
  Ba2 Ba 0.69613 0.30476 0.16373 1.00000
  Ba3 Ba 0.30720 0.69280 0.00000 1.00000
  Ba4 Ba 0.69524 0.30387 0.83627 1.00000
  Ba5 Ba 0.30512 0.68699 0.67289 1.00000
  Na1 Na 0.69250 0.30750 0.50000 1.00000
  Er1 Er 0.08483 0.91517 0.50000 1.00000
  Fe1 Fe 0.89388 0.10581 0.33381 1.00000
  Fe2 Fe 0.09203 0.90615 0.16749 1.00000
  Fe3 Fe 0.91398 0.08602 0.00000 1.00000
  Fe4 Fe 0.09385 0.90797 0.83251 1.00000
  Fe5 Fe 0.89419 0.10612 0.66619 1.00000
  Ge1 Ge 0.81282 0.62645 0.31811 1.00000
  Ge2 Ge 0.37548 0.18984 0.34871 1.00000
  Ge3 Ge 0.63403 0.81523 0.14613 1.00000
  Ge4 Ge 0.18492 0.37238 0.18448 1.00000
  Ge5 Ge 0.81959 0.62691 0.98039 1.00000
  Ge6 Ge 0.37309 0.18041 0.01961 1.00000
  Ge7 Ge 0.62762 0.81508 0.81552 1.00000
  Ge8 Ge 0.18477 0.36597 0.85387 1.00000
  Ge9 Ge 0.81016 0.62452 0.65129 1.00000
  Ge10 Ge 0.37355 0.18718 0.68189 1.00000
  Ge11 Ge 0.62367 0.80849 0.48340 1.00000
  Ge12 Ge 0.19151 0.37633 0.51660 1.00000
  O1 O 0.63196 0.66026 0.40772 1.00000
  O2 O 0.89596 0.39343 0.34329 1.00000
  O3 O 0.96323 0.81785 0.29633 1.00000
  O4 O 0.18586 0.03819 0.36983 1.00000
  O5 O 0.60078 0.09597 0.31870 1.00000
  O6 O 0.67040 0.63895 0.23794 1.00000
  O7 O 0.33710 0.36790 0.25925 1.00000
  O8 O 0.40209 0.90016 0.17331 1.00000
  O9 O 0.82248 0.96805 0.12251 1.00000
  O10 O 0.03352 0.18354 0.20678 1.00000
  O11 O 0.10595 0.60679 0.15772 1.00000
  O12 O 0.64164 0.66196 0.07168 1.00000
  O13 O 0.36279 0.33513 0.09411 1.00000
  O14 O 0.90524 0.39549 0.00832 1.00000
  O15 O 0.96856 0.81796 0.95887 1.00000
  O16 O 0.18204 0.03144 0.04113 1.00000
  O17 O 0.60451 0.09476 0.99168 1.00000
  O18 O 0.66487 0.63721 0.90589 1.00000
  O19 O 0.33804 0.35836 0.92832 1.00000
  O20 O 0.39321 0.89405 0.84228 1.00000
  O21 O 0.81646 0.96648 0.79322 1.00000
  O22 O 0.03195 0.17752 0.87749 1.00000
  O23 O 0.09984 0.59791 0.82669 1.00000
  O24 O 0.63210 0.66290 0.74075 1.00000
  O25 O 0.36105 0.32960 0.76206 1.00000
  O26 O 0.90403 0.39922 0.68130 1.00000
  O27 O 0.96181 0.81414 0.63017 1.00000
  O28 O 0.18215 0.03677 0.70367 1.00000
  O29 O 0.60657 0.10404 0.65671 1.00000
  O30 O 0.66598 0.63502 0.57364 1.00000
  O31 O 0.33974 0.36804 0.59228 1.00000
  O32 O 0.38962 0.88886 0.51157 1.00000
  O33 O 0.80218 0.97313 0.45914 1.00000
  O34 O 0.02687 0.19782 0.54086 1.00000
  O35 O 0.11114 0.61038 0.48843 1.00000
  O36 O 0.36498 0.33402 0.42636 1.00000

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