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Na4BeGaGe4ClO12

Alexandria ALEX

Alex-ID: agm010372011 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Na4BeGaGe4ClO12
Alex-ID
agm010372011
Elements
6
Sites
23
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
370.67
ų
Cell a
7.8414
Å
Cell b
7.8414
Å
Cell c
7.8414
Å
α angle
110.68
°
β angle
110.68
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4BeGaGe4ClO12
Na
4.00 · 17.4%
Be
1.00 · 4.3%
Ga
1.00 · 4.3%
Ge
4.00 · 17.4%
Cl
1.00 · 4.3%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2703
eV/atom
Corrected total energy
-143.4700
eV
Raw total energy
-135.0425
eV

Electronic Structure

Indirect band gap
3.2697
eV
Direct band gap
3.3200
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1609
μB

Additional Information

Prototype ID

ABCD4E4F12_1_spg82

Decomposition

Na4BeGaGe4ClO12

Computed at

2024-04-06 18:31:21

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: agm010372011).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010372011
data_agm010372011
_cell_length_a     7.84141
_cell_length_b     7.84141
_cell_length_c     7.84141
_cell_angle_alpha  110.68465
_cell_angle_beta   110.68465
_cell_angle_gamma  107.07071
_cell_volume       370.67395
_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 0.51326 0.46767 0.33484 1.00000
  Na2 Na 0.13284 0.17843 0.66516 1.00000
  Na3 Na 0.53233 0.86716 0.04559 1.00000
  Na4 Na 0.82157 0.48674 0.95441 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.74630 0.99097 0.72524 1.00000
  Ge2 Ge 0.00903 0.73428 0.75533 1.00000
  Ge3 Ge 0.26572 0.02105 0.27476 1.00000
  Ge4 Ge 0.97895 0.25370 0.24467 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  O1 O 0.79283 0.49205 0.59280 1.00000
  O2 O 0.94404 0.92334 0.71345 1.00000
  O3 O 0.76940 0.05596 0.97930 1.00000
  O4 O 0.50795 0.10076 0.30078 1.00000
  O5 O 0.89924 0.20002 0.40720 1.00000
  O6 O 0.20990 0.23060 0.28655 1.00000
  O7 O 0.79998 0.20717 0.69922 1.00000
  O8 O 0.03727 0.49613 0.26133 1.00000
  O9 O 0.50387 0.76520 0.54114 1.00000
  O10 O 0.22406 0.96273 0.45886 1.00000
  O11 O 0.23480 0.77594 0.73867 1.00000
  O12 O 0.07666 0.79010 0.02070 1.00000
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