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Na3CaTi3Fe5O16

Alexandria ALEX

Alex-ID: agm005249260 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Na3CaTi3Fe5O16
Alex-ID
agm005249260
Elements
5
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.58
ų
Cell a
3.8002
Å
Cell b
8.4446
Å
Cell c
10.8775
Å
α angle
93.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CaTi3Fe5O16
Na
3.00 · 10.7%
Ca
1.00 · 3.6%
Ti
3.00 · 10.7%
Fe
5.00 · 17.9%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-2.4236
eV/atom
Corrected total energy
-219.1483
eV
Raw total energy
-194.2466
eV

Electronic Structure

Indirect band gap
0.2942
eV
Direct band gap
0.6815
eV
DOS at Fermi level
0.3133
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

AB3C3D5E16_1_spg6

Decomposition

NaTiFeO4 Ca2Ti3O8 NaFeO2 Fe2O3

Computed at

2023-05-12 01:52:52.189794

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: agm005249260).

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 agm005249260
data_agm005249260
_cell_length_a     3.80021
_cell_length_b     8.44455
_cell_length_c     10.87748
_cell_angle_alpha  93.03670
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.57940
_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 0.00000 0.24773 0.82249 1.00000
  Na2 Na 0.00000 0.82673 0.71577 1.00000
  Na3 Na 0.50000 0.88867 0.34986 1.00000
  Ca1 Ca 0.50000 0.39377 0.14294 1.00000
  Ti1 Ti 0.00000 0.75421 0.05940 1.00000
  Ti2 Ti 0.00000 0.25487 0.45772 1.00000
  Ti3 Ti 0.50000 0.57732 0.86472 1.00000
  Fe1 Fe 0.00000 0.08900 0.20118 1.00000
  Fe2 Fe 0.00000 0.56603 0.31428 1.00000
  Fe3 Fe 0.50000 0.61504 0.53053 1.00000
  Fe4 Fe 0.50000 0.06639 0.61957 1.00000
  Fe5 Fe 0.50000 0.00953 0.96667 1.00000
  O1 O 0.00000 0.85412 0.20970 1.00000
  O2 O 0.00000 0.13979 0.61860 1.00000
  O3 O 0.00000 0.06134 0.37824 1.00000
  O4 O 0.00000 0.64232 0.88271 1.00000
  O5 O 0.00000 0.99340 0.99763 1.00000
  O6 O 0.00000 0.53686 0.49052 1.00000
  O7 O 0.00000 0.32267 0.28034 1.00000
  O8 O 0.00000 0.55903 0.13415 1.00000
  O9 O 0.50000 0.38543 0.92494 1.00000
  O10 O 0.50000 0.12231 0.13962 1.00000
  O11 O 0.50000 0.84457 0.56197 1.00000
  O12 O 0.50000 0.76758 0.00725 1.00000
  O13 O 0.50000 0.56733 0.70008 1.00000
  O14 O 0.50000 0.60685 0.33578 1.00000
  O15 O 0.50000 0.27005 0.49682 1.00000
  O16 O 0.50000 0.03705 0.79652 1.00000
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