NaFe3Si3O10

Alexandria ALEX

Alex-ID: agm006227909 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaFe3Si3O10

Alex-ID

agm006227909

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

764.11

Å³

Cell a

9.0320

Cell b

9.8148

Cell c

10.4356

α angle

114.99

β angle

83.51

γ angle

114.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaFe3Si3O10

4.00 · 5.9%

12.00 · 17.6%

40.00 · 58.8%

Energy & Stability

Energy above hull

0.0258

eV/atom

Formation energy

-2.6038

eV/atom

Corrected total energy

-547.2926

Raw total energy

-486.4050

Electronic Structure

Indirect band gap

1.4748

Direct band gap

1.4748

DOS at Fermi level

-0.0004

Total magnetisation

28.0006

μB

Additional Information

Prototype ID

AB3C3D10_2_spg2

Decomposition

NaFe(SiO3)2 Fe2SiO4

Computed at

2024-10-31 07:47:24

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: agm006227909).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006227909
data_agm006227909
_cell_length_a     9.03199
_cell_length_b     9.81483
_cell_length_c     10.43559
_cell_angle_alpha  114.98645
_cell_angle_beta   83.50554
_cell_angle_gamma  113.99710
_cell_volume       764.10591
_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 0.38780 0.63230 0.42010 1.00000
  Na2 Na 0.37213 0.61659 0.95464 1.00000
  Na3 Na 0.61220 0.36770 0.57990 1.00000
  Na4 Na 0.62787 0.38341 0.04536 1.00000
  Fe1 Fe 0.84709 0.17923 0.94869 1.00000
  Fe2 Fe 0.18153 0.85252 0.53254 1.00000
  Fe3 Fe 0.15291 0.82077 0.05131 1.00000
  Fe4 Fe 0.73190 0.26312 0.25634 1.00000
  Fe5 Fe 0.81847 0.14748 0.46746 1.00000
  Fe6 Fe 0.05880 0.93368 0.84044 1.00000
  Fe7 Fe 0.06447 0.94111 0.34617 1.00000
  Fe8 Fe 0.93553 0.05889 0.65383 1.00000
  Fe9 Fe 0.50000 0.00000 0.00000 1.00000
  Fe10 Fe 0.26810 0.73688 0.74366 1.00000
  Fe11 Fe 0.00000 0.50000 0.50000 1.00000
  Fe12 Fe 0.94120 0.06632 0.15956 1.00000
  Si1 Si 0.55135 0.05165 0.70465 1.00000
  Si2 Si 0.77724 0.66393 0.94113 1.00000
  Si3 Si 0.44865 0.94835 0.29535 1.00000
  Si4 Si 0.65906 0.76955 0.75444 1.00000
  Si5 Si 0.33043 0.23428 0.75597 1.00000
  Si6 Si 0.95526 0.44408 0.79545 1.00000
  Si7 Si 0.34094 0.23045 0.24556 1.00000
  Si8 Si 0.75916 0.66287 0.45432 1.00000
  Si9 Si 0.24084 0.33713 0.54568 1.00000
  Si10 Si 0.22276 0.33607 0.05887 1.00000
  Si11 Si 0.04474 0.55592 0.20455 1.00000
  Si12 Si 0.66957 0.76572 0.24403 1.00000
  O1 O 0.71947 0.06961 0.08064 1.00000
  O2 O 0.62697 0.68027 0.57960 1.00000
  O3 O 0.37303 0.31973 0.42040 1.00000
  O4 O 0.17315 0.06693 0.20668 1.00000
  O5 O 0.06455 0.16478 0.00869 1.00000
  O6 O 0.33729 0.36130 0.68691 1.00000
  O7 O 0.86784 0.39960 0.14750 1.00000
  O8 O 0.07396 0.17182 0.50746 1.00000
  O9 O 0.60275 0.12663 0.36560 1.00000
  O10 O 0.83402 0.93047 0.28931 1.00000
  O11 O 0.11097 0.60339 0.36566 1.00000
  O12 O 0.07412 0.72665 0.66124 1.00000
  O13 O 0.95782 0.28824 0.81444 1.00000
  O14 O 0.82685 0.93307 0.79332 1.00000
  O15 O 0.39937 0.88604 0.12532 1.00000
  O16 O 0.92588 0.27335 0.33876 1.00000
  O17 O 0.28053 0.93039 0.91936 1.00000
  O18 O 0.32003 0.36538 0.19853 1.00000
  O19 O 0.50650 0.80364 0.29371 1.00000
  O20 O 0.81679 0.50275 0.90072 1.00000
  O21 O 0.88903 0.39661 0.63434 1.00000
  O22 O 0.93545 0.83522 0.99131 1.00000
  O23 O 0.29507 0.94978 0.39354 1.00000
  O24 O 0.04218 0.71176 0.18556 1.00000
  O25 O 0.64887 0.65926 0.06875 1.00000
  O26 O 0.60063 0.11396 0.87468 1.00000
  O27 O 0.35113 0.34074 0.93125 1.00000
  O28 O 0.49423 0.78779 0.82940 1.00000
  O29 O 0.78065 0.49556 0.43078 1.00000
  O30 O 0.92604 0.82818 0.49254 1.00000
  O31 O 0.66271 0.63870 0.31309 1.00000
  O32 O 0.39725 0.87337 0.63440 1.00000
  O33 O 0.50577 0.21221 0.17060 1.00000
  O34 O 0.16598 0.06953 0.71069 1.00000
  O35 O 0.70493 0.05022 0.60646 1.00000
  O36 O 0.18321 0.49725 0.09928 1.00000
  O37 O 0.49350 0.19636 0.70629 1.00000
  O38 O 0.21935 0.50444 0.56922 1.00000
  O39 O 0.13216 0.60040 0.85250 1.00000
  O40 O 0.67997 0.63462 0.80147 1.00000

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