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BaNaDyFe(SiO3)4

Alexandria ALEX

Alex-ID: agm010519155 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaNaDyFe(SiO3)4
Alex-ID
agm010519155
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
259.81
ų
Cell a
7.0446
Å
Cell b
7.0446
Å
Cell c
5.3765
Å
α angle
80.70
°
β angle
80.70
°
γ angle
87.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaDyFe(SiO3)4
Ba
1.00 · 5.0%
Na
1.00 · 5.0%
Dy
1.00 · 5.0%
Fe
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-3.1585
eV/atom
Corrected total energy
-160.6693
eV
Raw total energy
-149.5088
eV

Electronic Structure

Indirect band gap
3.7450
eV
Direct band gap
3.7682
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

Ba3NaDy3(Si3O10)2 Na2Fe(Si2O5)2 Fe2SiO4 SiO2

Computed at

2024-04-08 06:51:12

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: agm010519155).

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 agm010519155
data_agm010519155
_cell_length_a     7.04459
_cell_length_b     7.04459
_cell_length_c     5.37654
_cell_angle_alpha  80.70325
_cell_angle_beta   80.70325
_cell_angle_gamma  87.41397
_cell_volume       259.80515
_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 0.69144 0.30856 0.00000 1.00000
  Na1 Na 0.32020 0.67980 0.50000 1.00000
  Dy1 Dy 0.10832 0.89168 0.00000 1.00000
  Fe1 Fe 0.89672 0.10328 0.50000 1.00000
  Si1 Si 0.80129 0.63118 0.46537 1.00000
  Si2 Si 0.36882 0.19871 0.53463 1.00000
  Si3 Si 0.19526 0.37008 0.03782 1.00000
  Si4 Si 0.62992 0.80474 0.96218 1.00000
  O1 O 0.67314 0.65082 0.22297 1.00000
  O2 O 0.34918 0.32686 0.77703 1.00000
  O3 O 0.32728 0.35970 0.27462 1.00000
  O4 O 0.64030 0.67272 0.72538 1.00000
  O5 O 0.87361 0.41039 0.52249 1.00000
  O6 O 0.58961 0.12639 0.47751 1.00000
  O7 O 0.11503 0.58511 0.95952 1.00000
  O8 O 0.41489 0.88497 0.04048 1.00000
  O9 O 0.95872 0.80165 0.40492 1.00000
  O10 O 0.19835 0.04128 0.59508 1.00000
  O11 O 0.04271 0.19485 0.11477 1.00000
  O12 O 0.80515 0.95729 0.88523 1.00000
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