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NaSrMgNb(SiO3)4

Alexandria ALEX

Alex-ID: agm010403604 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaSrMgNb(SiO3)4
Alex-ID
agm010403604
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
242.07
ų
Cell a
6.8476
Å
Cell b
6.8476
Å
Cell c
5.3606
Å
α angle
78.97
°
β angle
78.97
°
γ angle
86.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrMgNb(SiO3)4
Na
1.00 · 5.0%
Sr
1.00 · 5.0%
Mg
1.00 · 5.0%
Nb
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-3.0757
eV/atom
Corrected total energy
-157.3781
eV
Raw total energy
-148.9506
eV

Electronic Structure

Indirect band gap
0.1508
eV
Direct band gap
0.1508
eV
DOS at Fermi level
5.7192
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

Na2Nb3O6 SrMgSi3O8 Na2Mg2(Si2O5)3 Sr2MgSi2O7 Nb5Si3 SiO2

Computed at

2024-04-23 00:55:41.200886

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: agm010403604).

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 agm010403604
data_agm010403604
_cell_length_a     6.84756
_cell_length_b     6.84756
_cell_length_c     5.36058
_cell_angle_alpha  78.96866
_cell_angle_beta   78.96866
_cell_angle_gamma  86.51468
_cell_volume       242.07303
_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 0.30157 0.69843 0.00000 1.00000
  Sr1 Sr 0.69268 0.30732 0.50000 1.00000
  Mg1 Mg 0.90219 0.09781 0.00000 1.00000
  Nb1 Nb 0.09978 0.90022 0.50000 1.00000
  Si1 Si 0.80203 0.62292 0.97165 1.00000
  Si2 Si 0.37708 0.19797 0.02835 1.00000
  Si3 Si 0.19933 0.37456 0.52725 1.00000
  Si4 Si 0.62544 0.80067 0.47275 1.00000
  O1 O 0.67140 0.63642 0.73366 1.00000
  O2 O 0.36358 0.32860 0.26634 1.00000
  O3 O 0.33427 0.35833 0.76047 1.00000
  O4 O 0.64167 0.66573 0.23953 1.00000
  O5 O 0.88280 0.39803 0.04619 1.00000
  O6 O 0.60197 0.11720 0.95381 1.00000
  O7 O 0.11940 0.59863 0.44720 1.00000
  O8 O 0.40137 0.88060 0.55280 1.00000
  O9 O 0.95834 0.80614 0.89289 1.00000
  O10 O 0.19386 0.04166 0.10711 1.00000
  O11 O 0.03251 0.20126 0.61038 1.00000
  O12 O 0.79874 0.96749 0.38962 1.00000
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