Na4Ti11(As3O16)3

Alexandria ALEX

Alex-ID: agm010657258 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Ti11(As3O16)3

Alex-ID

agm010657258

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,049.77

Å³

Cell a

8.8811

Cell b

9.2294

Cell c

12.8156

α angle

89.80

β angle

87.92

γ angle

89.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Ti11(As3O16)3

4.00 · 5.6%

11.00 · 15.3%

9.00 · 12.5%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0828

eV/atom

Formation energy

-2.4826

eV/atom

Corrected total energy

-550.7061

Raw total energy

-516.9962

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0068

DOS at Fermi level

31.8459

Total magnetisation

3.4017

μB

Additional Information

Prototype ID

A4B9C11D48_0_spg1

Decomposition

NaTiAsO5 NaTi2(AsO4)3 TiO4 TiO2

Computed at

2024-08-24 23:50:36.996730

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: agm010657258).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010657258
data_agm010657258
_cell_length_a     8.88112
_cell_length_b     9.22944
_cell_length_c     12.81562
_cell_angle_alpha  89.79542
_cell_angle_beta   87.92393
_cell_angle_gamma  89.92589
_cell_volume       1049.77065
_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 0.17864 0.31545 0.84949 1.00000
  Na2 Na 0.68498 0.18455 0.35120 1.00000
  Na3 Na 0.81680 0.69044 0.15440 1.00000
  Na4 Na 0.31909 0.81037 0.65397 1.00000
  Ti1 Ti 0.75458 0.47668 0.88162 1.00000
  Ti2 Ti 0.25859 0.02951 0.38302 1.00000
  Ti3 Ti 0.24099 0.53175 0.11625 1.00000
  Ti4 Ti 0.75684 0.96771 0.61755 1.00000
  Ti5 Ti 0.73528 0.02662 0.11258 1.00000
  Ti6 Ti 0.24389 0.47179 0.61037 1.00000
  Ti7 Ti 0.25925 0.97675 0.88658 1.00000
  Ti8 Ti 0.75884 0.52193 0.39037 1.00000
  Ti9 Ti 0.87974 0.12796 0.85194 1.00000
  Ti10 Ti 0.38797 0.37485 0.35166 1.00000
  Ti11 Ti 0.11587 0.87767 0.14834 1.00000
  As1 As 0.61133 0.61877 0.64724 1.00000
  As2 As 0.88752 0.37451 0.14371 1.00000
  As3 As 0.39514 0.12593 0.64259 1.00000
  As4 As 0.10392 0.62966 0.85415 1.00000
  As5 As 0.60707 0.86988 0.35852 1.00000
  As6 As 0.47858 0.25215 0.99450 1.00000
  As7 As 0.98368 0.24890 0.49798 1.00000
  As8 As 0.51925 0.75041 0.00212 1.00000
  As9 As 0.02482 0.74803 0.50190 1.00000
  O1 O 0.55165 0.13340 0.08225 1.00000
  O2 O 0.06062 0.36419 0.58563 1.00000
  O3 O 0.44200 0.87077 0.91759 1.00000
  O4 O 0.94396 0.62974 0.41908 1.00000
  O5 O 0.79674 0.45990 0.04373 1.00000
  O6 O 0.29965 0.04461 0.54438 1.00000
  O7 O 0.19221 0.54669 0.95601 1.00000
  O8 O 0.70172 0.95105 0.45719 1.00000
  O9 O 0.60805 0.31130 0.90116 1.00000
  O10 O 0.10896 0.19084 0.40245 1.00000
  O11 O 0.39048 0.69101 0.09574 1.00000
  O12 O 0.90215 0.81096 0.59870 1.00000
  O13 O 0.71115 0.52449 0.73746 1.00000
  O14 O 0.21549 0.97751 0.24904 1.00000
  O15 O 0.28818 0.47268 0.24819 1.00000
  O16 O 0.78575 0.02026 0.75170 1.00000
  O17 O 0.81775 0.07241 0.98178 1.00000
  O18 O 0.32560 0.43175 0.48155 1.00000
  O19 O 0.17809 0.93417 0.01876 1.00000
  O20 O 0.67472 0.56588 0.52528 1.00000
  O21 O 0.81946 0.20792 0.17936 1.00000
  O22 O 0.33434 0.29503 0.67787 1.00000
  O23 O 0.17104 0.79763 0.82124 1.00000
  O24 O 0.67358 0.70260 0.32394 1.00000
  O25 O 0.91331 0.63114 0.88539 1.00000
  O26 O 0.41781 0.86959 0.39249 1.00000
  O27 O 0.07725 0.37321 0.10870 1.00000
  O28 O 0.58433 0.11760 0.60876 1.00000
  O29 O 0.91839 0.92912 0.15073 1.00000
  O30 O 0.42311 0.57926 0.66163 1.00000
  O31 O 0.07731 0.07859 0.84921 1.00000
  O32 O 0.58518 0.42198 0.34663 1.00000
  O33 O 0.59845 0.61368 0.92996 1.00000
  O34 O 0.09993 0.88870 0.43186 1.00000
  O35 O 0.39798 0.39218 0.06206 1.00000
  O36 O 0.90259 0.10893 0.56679 1.00000
  O37 O 0.64310 0.98269 0.25385 1.00000
  O38 O 0.14423 0.51665 0.75152 1.00000
  O39 O 0.35623 0.01401 0.74684 1.00000
  O40 O 0.85649 0.48639 0.24922 1.00000
  O41 O 0.65954 0.83604 0.06655 1.00000
  O42 O 0.16737 0.66227 0.56438 1.00000
  O43 O 0.33825 0.16611 0.93043 1.00000
  O44 O 0.84002 0.33504 0.43690 1.00000
  O45 O 0.89122 0.32877 0.84704 1.00000
  O46 O 0.39964 0.17547 0.35013 1.00000
  O47 O 0.10205 0.67808 0.15255 1.00000
  O48 O 0.61022 0.80548 0.65427 1.00000

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