Na4Sr4Be4AlGe7(O6F)4

Alexandria ALEX

Alex-ID: agm010239508 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula

Na4Sr4Be4AlGe7(O6F)4

Alex-ID

agm010239508

Elements

Sites

Space group

I-4 (#82)

Crystal system

tetragonal

Volume

647.71

Å³

Cell a

9.4447

Cell b

9.4447

Cell c

9.4447

α angle

108.30

β angle

108.30

γ angle

111.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Sr4Be4AlGe7(O6F)4

4.00 · 8.3%

1.00 · 2.1%

7.00 · 14.6%

24.00 · 50.0%

4.00 · 8.3%

Energy & Stability

Energy above hull

0.0135

eV/atom

Formation energy

-2.7437

eV/atom

Corrected total energy

-319.3809

Raw total energy

-302.5259

Electronic Structure

Indirect band gap

0.0668

Direct band gap

0.0775

DOS at Fermi level

17.1952

Total magnetisation

1.3240

μB

Additional Information

Prototype ID

AB4C4D4E4F7G24_0_spg82

Decomposition

NaO4 Na3BeAl(GeO4)2 Sr2BeGe2O7 Na4Al3Ge3O12F BeO Na4Ge9O20 SrF2

Computed at

2025-03-02 07:50:08

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: agm010239508).

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 agm010239508
data_agm010239508
_cell_length_a     9.44468
_cell_length_b     9.44468
_cell_length_c     9.44468
_cell_angle_alpha  108.29828
_cell_angle_beta   108.29828
_cell_angle_gamma  111.84346
_cell_volume       647.70650
_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 0.16350 0.01848 0.69478 1.00000
  Na2 Na 0.32370 0.46872 0.30522 1.00000
  Na3 Na 0.98152 0.67630 0.14502 1.00000
  Na4 Na 0.53128 0.83650 0.85498 1.00000
  Sr1 Sr 0.84988 0.00961 0.34449 1.00000
  Sr2 Sr 0.66511 0.50539 0.65551 1.00000
  Sr3 Sr 0.99039 0.33489 0.84028 1.00000
  Sr4 Sr 0.49461 0.15012 0.15972 1.00000
  Be1 Be 0.78193 0.92245 0.64749 1.00000
  Be2 Be 0.27496 0.13443 0.35251 1.00000
  Be3 Be 0.07755 0.72504 0.85948 1.00000
  Be4 Be 0.86557 0.21807 0.14052 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.49640 0.99640 0.50000 1.00000
  Ge2 Ge 0.00360 0.50360 0.50000 1.00000
  Ge3 Ge 0.77579 0.63916 0.36669 1.00000
  Ge4 Ge 0.27247 0.40910 0.63331 1.00000
  Ge5 Ge 0.36084 0.72753 0.13663 1.00000
  Ge6 Ge 0.59090 0.22421 0.86337 1.00000
  Ge7 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10597 0.25637 0.63985 1.00000
  O2 O 0.61652 0.46612 0.36015 1.00000
  O3 O 0.74363 0.38348 0.84960 1.00000
  O4 O 0.53388 0.89403 0.15040 1.00000
  O5 O 0.71885 0.64958 0.17150 1.00000
  O6 O 0.47808 0.54735 0.82850 1.00000
  O7 O 0.35042 0.52192 0.06927 1.00000
  O8 O 0.45265 0.28115 0.93073 1.00000
  O9 O 0.71506 0.04603 0.58817 1.00000
  O10 O 0.45786 0.12689 0.41183 1.00000
  O11 O 0.95397 0.54214 0.66902 1.00000
  O12 O 0.87311 0.28494 0.33098 1.00000
  O13 O 0.96376 0.05583 0.83464 1.00000
  O14 O 0.22119 0.12913 0.16536 1.00000
  O15 O 0.94417 0.77881 0.90794 1.00000
  O16 O 0.87087 0.03624 0.09206 1.00000
  O17 O 0.84820 0.85093 0.51813 1.00000
  O18 O 0.33281 0.33008 0.48187 1.00000
  O19 O 0.14907 0.66719 0.99727 1.00000
  O20 O 0.66992 0.15180 0.00273 1.00000
  O21 O 0.97699 0.63897 0.40938 1.00000
  O22 O 0.22959 0.56761 0.59062 1.00000
  O23 O 0.36103 0.77041 0.33802 1.00000
  O24 O 0.43239 0.02301 0.66198 1.00000
  F1 F 0.11765 0.98345 0.34315 1.00000
  F2 F 0.64030 0.77450 0.65685 1.00000
  F3 F 0.01655 0.35970 0.13420 1.00000
  F4 F 0.22550 0.88235 0.86580 1.00000

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