BaNa4Hf2Ge10(BO15)2

Alexandria ALEX

Alex-ID: agm010258489 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaNa4Hf2Ge10(BO15)2

Alex-ID

agm010258489

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

689.37

Å³

Cell a

7.6344

Cell b

10.1807

Cell c

10.1815

α angle

119.15

β angle

91.49

γ angle

92.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaNa4Hf2Ge10(BO15)2

1.00 · 2.0%

4.00 · 8.2%

2.00 · 4.1%

10.00 · 20.4%

2.00 · 4.1%

30.00 · 61.2%

Energy & Stability

Energy above hull

0.0131

eV/atom

Formation energy

-2.5143

eV/atom

Corrected total energy

-358.5792

Raw total energy

-337.5105

Electronic Structure

Indirect band gap

3.0906

Direct band gap

3.0906

DOS at Fermi level

0.0000

Total magnetisation

0.1268

μB

Additional Information

Prototype ID

AB2C2D4E10F30_0_spg2

Decomposition

BaHf(GeO3)3 BaHf(BO3)2 BaNa(B3O5)3 Na4Ge9O20 HfO2

Computed at

2024-12-09 11:05:16.818071

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: agm010258489).

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 agm010258489
data_agm010258489
_cell_length_a     7.63442
_cell_length_b     10.18071
_cell_length_c     10.18146
_cell_angle_alpha  119.15061
_cell_angle_beta   91.49096
_cell_angle_gamma  92.58036
_cell_volume       689.36836
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.48646 0.29261 0.72697 1.00000
  Na2 Na 0.51353 0.70739 0.27303 1.00000
  Na3 Na 0.48952 0.29574 0.29823 1.00000
  Na4 Na 0.51048 0.70426 0.70177 1.00000
  Hf1 Hf 0.49621 0.91075 0.08713 1.00000
  Hf2 Hf 0.50379 0.08925 0.91287 1.00000
  Ge1 Ge 0.18642 0.07585 0.37789 1.00000
  Ge2 Ge 0.18378 0.36721 0.05713 1.00000
  Ge3 Ge 0.81358 0.92415 0.62211 1.00000
  Ge4 Ge 0.81622 0.63279 0.94287 1.00000
  Ge5 Ge 0.76631 0.07657 0.40941 1.00000
  Ge6 Ge 0.76586 0.42215 0.10220 1.00000
  Ge7 Ge 0.23369 0.92343 0.59059 1.00000
  Ge8 Ge 0.23414 0.57785 0.89780 1.00000
  Ge9 Ge 0.19071 0.56906 0.40896 1.00000
  Ge10 Ge 0.80929 0.43094 0.59104 1.00000
  B1 B 0.21257 0.39917 0.57406 1.00000
  B2 B 0.78743 0.60083 0.42594 1.00000
  O1 O 0.19061 0.92528 0.41957 1.00000
  O2 O 0.19382 0.40797 0.90762 1.00000
  O3 O 0.80939 0.07472 0.58043 1.00000
  O4 O 0.80618 0.59203 0.09238 1.00000
  O5 O 0.02708 0.40288 0.60140 1.00000
  O6 O 0.97292 0.59712 0.39860 1.00000
  O7 O 0.27265 0.24687 0.53265 1.00000
  O8 O 0.27416 0.52317 0.22949 1.00000
  O9 O 0.72735 0.75313 0.46735 1.00000
  O10 O 0.72584 0.47683 0.77051 1.00000
  O11 O 0.96204 0.07379 0.31608 1.00000
  O12 O 0.96006 0.32137 0.07820 1.00000
  O13 O 0.03796 0.92621 0.68392 1.00000
  O14 O 0.03994 0.67863 0.92180 1.00000
  O15 O 0.31584 0.51164 0.71538 1.00000
  O16 O 0.31683 0.74080 0.53000 1.00000
  O17 O 0.68416 0.48836 0.28462 1.00000
  O18 O 0.68317 0.25920 0.47000 1.00000
  O19 O 0.25999 0.42956 0.44907 1.00000
  O20 O 0.74001 0.57044 0.55093 1.00000
  O21 O 0.62360 0.09702 0.09784 1.00000
  O22 O 0.37640 0.90298 0.90216 1.00000
  O23 O 0.28772 0.03160 0.21146 1.00000
  O24 O 0.27974 0.20356 0.02362 1.00000
  O25 O 0.71228 0.96840 0.78854 1.00000
  O26 O 0.72026 0.79644 0.97638 1.00000
  O27 O 0.60779 0.94108 0.29268 1.00000
  O28 O 0.60908 0.30380 0.96334 1.00000
  O29 O 0.39221 0.05892 0.70732 1.00000
  O30 O 0.39092 0.69620 0.03666 1.00000

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