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Na9TiAs4BrO16

Alexandria ALEX

Alex-ID: agm010820196 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na9TiAs4BrO16
Alex-ID
agm010820196
Elements
5
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
457.86
ų
Cell a
5.5101
Å
Cell b
9.4301
Å
Cell c
9.4361
Å
α angle
110.89
°
β angle
90.72
°
γ angle
91.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na9TiAs4BrO16
Na
9.00 · 29.0%
Ti
1.00 · 3.2%
As
4.00 · 12.9%
Br
1.00 · 3.2%
O
16.00 · 51.6%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-2.1212
eV/atom
Corrected total energy
-185.1250
eV
Raw total energy
-173.8884
eV

Electronic Structure

Indirect band gap
2.7065
eV
Direct band gap
2.7993
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1197
μB

Additional Information

Prototype ID

ABC4D9E16_0_spg1

Decomposition

Na4TiAs2O9 Na4As2O7 NaBr

Computed at

2024-09-22 10:06:07.177597

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: agm010820196).

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 agm010820196
data_agm010820196
_cell_length_a     5.51013
_cell_length_b     9.43008
_cell_length_c     9.43608
_cell_angle_alpha  110.88766
_cell_angle_beta   90.72108
_cell_angle_gamma  91.26940
_cell_volume       457.86278
_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 0.45870 0.60433 0.35611 1.00000
  Na2 Na 0.52341 0.59647 0.01539 1.00000
  Na3 Na 0.53658 0.96989 0.44010 1.00000
  Na4 Na 0.95859 0.40348 0.16372 1.00000
  Na5 Na 0.53716 0.40752 0.63734 1.00000
  Na6 Na 0.05542 0.59832 0.82850 1.00000
  Na7 Na 0.04895 0.16741 0.42290 1.00000
  Na8 Na 0.96799 0.86694 0.58243 1.00000
  Na9 Na 0.47151 0.21809 0.90949 1.00000
  Ti1 Ti 0.00367 0.00513 0.99643 1.00000
  As1 As 0.48172 0.82477 0.76738 1.00000
  As2 As 0.00348 0.77199 0.20779 1.00000
  As3 As 0.52934 0.19448 0.22547 1.00000
  As4 As 0.97076 0.26100 0.79270 1.00000
  Br1 Br 0.99568 0.51018 0.49671 1.00000
  O1 O 0.17038 0.61107 0.15066 1.00000
  O2 O 0.19036 0.89966 0.80878 1.00000
  O3 O 0.48685 0.66127 0.80377 1.00000
  O4 O 0.98779 0.82196 0.04285 1.00000
  O5 O 0.82026 0.12080 0.18479 1.00000
  O6 O 0.30548 0.07117 0.11090 1.00000
  O7 O 0.71046 0.73855 0.24674 1.00000
  O8 O 0.13099 0.91015 0.36298 1.00000
  O9 O 0.47599 0.20951 0.40664 1.00000
  O10 O 0.52657 0.35507 0.18157 1.00000
  O11 O 0.24456 0.33474 0.76702 1.00000
  O12 O 0.76778 0.40374 0.86188 1.00000
  O13 O 0.85611 0.12331 0.63226 1.00000
  O14 O 0.69405 0.96196 0.87792 1.00000
  O15 O 0.02461 0.19483 0.94296 1.00000
  O16 O 0.53182 0.80723 0.58479 1.00000
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