Na8BeAl4Ge7(BrO12)2

Alexandria ALEX

Alex-ID: agm010281137 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula

Na8BeAl4Ge7(BrO12)2

Alex-ID

agm010281137

Elements

Sites

Space group

P-4 (#81)

Crystal system

tetragonal

Volume

772.30

Å³

Cell a

9.0916

Cell b

9.0916

Cell c

9.3434

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na8BeAl4Ge7(BrO12)2

8.00 · 17.4%

1.00 · 2.2%

4.00 · 8.7%

7.00 · 15.2%

2.00 · 4.3%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0360

eV/atom

Formation energy

-2.4273

eV/atom

Corrected total energy

-295.5817

Raw total energy

-278.7267

Electronic Structure

Indirect band gap

3.1217

Direct band gap

3.1217

DOS at Fermi level

0.0000

Total magnetisation

0.2786

μB

Additional Information

Prototype ID

AB2C4D7E8F24_1_spg81

Decomposition

Na4BeAlGe4BrO12 Na4Al3Ge3BrO12

Computed at

2024-12-19 21:42:06

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: agm010281137).

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 agm010281137
data_agm010281137
_cell_length_a     9.09160
_cell_length_b     9.09160
_cell_length_c     9.34342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       772.30010
_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
  Na1 Na 0.69065 0.81717 0.04717 1.00000
  Na2 Na 0.18283 0.69065 0.95283 1.00000
  Na3 Na 0.81717 0.30935 0.95283 1.00000
  Na4 Na 0.30935 0.18283 0.04717 1.00000
  Na5 Na 0.33225 0.18976 0.44265 1.00000
  Na6 Na 0.81024 0.33225 0.55735 1.00000
  Na7 Na 0.18976 0.66775 0.55735 1.00000
  Na8 Na 0.66775 0.81024 0.44265 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.24969 0.99192 0.74838 1.00000
  Al2 Al 0.00808 0.24969 0.25162 1.00000
  Al3 Al 0.99192 0.75031 0.25162 1.00000
  Al4 Al 0.75031 0.00808 0.74838 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.25800 0.49666 0.26071 1.00000
  Ge4 Ge 0.74200 0.50334 0.26071 1.00000
  Ge5 Ge 0.00000 0.00000 0.50000 1.00000
  Ge6 Ge 0.49666 0.74200 0.73929 1.00000
  Ge7 Ge 0.50334 0.25800 0.73929 1.00000
  Br1 Br 0.00000 0.50000 0.76566 1.00000
  Br2 Br 0.50000 0.00000 0.23434 1.00000
  O1 O 0.84940 0.94119 0.89693 1.00000
  O2 O 0.34256 0.83360 0.81331 1.00000
  O3 O 0.65744 0.16640 0.81331 1.00000
  O4 O 0.42694 0.35438 0.89563 1.00000
  O5 O 0.15060 0.05881 0.89693 1.00000
  O6 O 0.05881 0.84940 0.10307 1.00000
  O7 O 0.64562 0.42694 0.10437 1.00000
  O8 O 0.57306 0.64562 0.89563 1.00000
  O9 O 0.35438 0.57306 0.10437 1.00000
  O10 O 0.94119 0.15060 0.10307 1.00000
  O11 O 0.16640 0.34256 0.18669 1.00000
  O12 O 0.36297 0.43737 0.40218 1.00000
  O13 O 0.86504 0.36401 0.31318 1.00000
  O14 O 0.13496 0.63599 0.31318 1.00000
  O15 O 0.83360 0.65744 0.18669 1.00000
  O16 O 0.92526 0.85689 0.39553 1.00000
  O17 O 0.63703 0.56263 0.40218 1.00000
  O18 O 0.56263 0.36297 0.59782 1.00000
  O19 O 0.14311 0.92526 0.60447 1.00000
  O20 O 0.07474 0.14311 0.39553 1.00000
  O21 O 0.43737 0.63703 0.59782 1.00000
  O22 O 0.85689 0.07474 0.60447 1.00000
  O23 O 0.63599 0.86504 0.68682 1.00000
  O24 O 0.36401 0.13496 0.68682 1.00000

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