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Na4BeFeSi4ClO12

Alexandria ALEX

Alex-ID: agm010372272 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Na4BeFeSi4ClO12
Alex-ID
agm010372272
Elements
6
Sites
23
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
346.43
ų
Cell a
7.6654
Å
Cell b
7.6654
Å
Cell c
7.6654
Å
α angle
110.43
°
β angle
110.43
°
γ angle
107.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4BeFeSi4ClO12
Na
4.00 · 17.4%
Be
1.00 · 4.3%
Fe
1.00 · 4.3%
Si
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
-2.8210
eV/atom
Corrected total energy
-164.7918
eV
Raw total energy
-153.6313
eV

Electronic Structure

Indirect band gap
3.3130
eV
Direct band gap
3.3190
eV
DOS at Fermi level
0.0000
Total magnetisation
4.8541
μB

Additional Information

Prototype ID

ABCD4E4F12_1_spg82

Decomposition

Na4BeFeSi4ClO12

Computed at

2024-04-06 18:19:03

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: agm010372272).

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 agm010372272
data_agm010372272
_cell_length_a     7.66536
_cell_length_b     7.66536
_cell_length_c     7.66536
_cell_angle_alpha  110.42801
_cell_angle_beta   110.42801
_cell_angle_gamma  107.57413
_cell_volume       346.43389
_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 0.03168 0.97750 0.65133 1.00000
  Na2 Na 0.32618 0.38036 0.34867 1.00000
  Na3 Na 0.61964 0.96832 0.94582 1.00000
  Na4 Na 0.02250 0.67382 0.05418 1.00000
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.51360 0.74397 0.27133 1.00000
  Si2 Si 0.75773 0.48640 0.23037 1.00000
  Si3 Si 0.47264 0.24227 0.72867 1.00000
  Si4 Si 0.25603 0.52736 0.76963 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.99567 0.68157 0.37722 1.00000
  O2 O 0.59121 0.56476 0.27942 1.00000
  O3 O 0.43524 0.71466 0.02645 1.00000
  O4 O 0.38155 0.00433 0.68590 1.00000
  O5 O 0.30435 0.61845 0.62278 1.00000
  O6 O 0.28534 0.31179 0.72058 1.00000
  O7 O 0.31843 0.69565 0.31410 1.00000
  O8 O 0.02083 0.46130 0.74286 1.00000
  O9 O 0.72203 0.97917 0.44047 1.00000
  O10 O 0.53870 0.28156 0.55953 1.00000
  O11 O 0.71844 0.27797 0.25714 1.00000
  O12 O 0.68821 0.40879 0.97355 1.00000
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