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Ti2As3H7NO13

Alexandria ALEX

Alex-ID: agm006299558 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Ti2As3H7NO13
Alex-ID
agm006299558
Elements
5
Sites
104
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,131.38
ų
Cell a
10.4200
Å
Cell b
10.4200
Å
Cell c
10.4200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2As3H7NO13
Ti
8.00 · 7.7%
As
12.00 · 11.5%
H
28.00 · 26.9%
N
4.00 · 3.8%
O
52.00 · 50.0%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-1.8072
eV/atom
Corrected total energy
-687.2534
eV
Raw total energy
-650.7343
eV

Electronic Structure

Indirect band gap
0.0084
eV
Direct band gap
0.0362
eV
DOS at Fermi level
26.6427
Total magnetisation
4.1538
μB

Additional Information

Prototype ID

AB2C3D7E13_0_spg198

Decomposition

TiAsHO5 TiNO2 H2O As2O3

Computed at

2024-08-25 00:11:38.518524

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: agm006299558).

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 agm006299558
data_agm006299558
_cell_length_a     10.42005
_cell_length_b     10.42005
_cell_length_c     10.42005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1131.38123
_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
  Ti1 Ti 0.90967 0.40967 0.09033 1.00000
  Ti2 Ti 0.40967 0.09033 0.90967 1.00000
  Ti3 Ti 0.09033 0.90967 0.40967 1.00000
  Ti4 Ti 0.59033 0.59033 0.59033 1.00000
  Ti5 Ti 0.63753 0.13753 0.36247 1.00000
  Ti6 Ti 0.13753 0.36247 0.63753 1.00000
  Ti7 Ti 0.36247 0.63753 0.13753 1.00000
  Ti8 Ti 0.86247 0.86247 0.86247 1.00000
  As1 As 0.62665 0.45612 0.27605 1.00000
  As2 As 0.72395 0.12665 0.04388 1.00000
  As3 As 0.95612 0.22395 0.37335 1.00000
  As4 As 0.12665 0.04388 0.72395 1.00000
  As5 As 0.22395 0.37335 0.95612 1.00000
  As6 As 0.45612 0.27605 0.62665 1.00000
  As7 As 0.37335 0.95612 0.22395 1.00000
  As8 As 0.27605 0.62665 0.45612 1.00000
  As9 As 0.04388 0.72395 0.12665 1.00000
  As10 As 0.87335 0.54388 0.77605 1.00000
  As11 As 0.77605 0.87335 0.54388 1.00000
  As12 As 0.54388 0.77605 0.87335 1.00000
  H1 H 0.82808 0.54873 0.43267 1.00000
  H2 H 0.56733 0.32808 0.95127 1.00000
  H3 H 0.04873 0.06733 0.17192 1.00000
  H4 H 0.32808 0.95127 0.56733 1.00000
  H5 H 0.06733 0.17192 0.04873 1.00000
  H6 H 0.54873 0.43267 0.82808 1.00000
  H7 H 0.17192 0.04873 0.06733 1.00000
  H8 H 0.43267 0.82808 0.54873 1.00000
  H9 H 0.95127 0.56733 0.32808 1.00000
  H10 H 0.67192 0.45127 0.93267 1.00000
  H11 H 0.93267 0.67192 0.45127 1.00000
  H12 H 0.45127 0.93267 0.67192 1.00000
  H13 H 0.98062 0.51938 0.48062 1.00000
  H14 H 0.51938 0.48062 0.98062 1.00000
  H15 H 0.01938 0.01938 0.01938 1.00000
  H16 H 0.48062 0.98062 0.51938 1.00000
  H17 H 0.41668 0.30757 0.29672 1.00000
  H18 H 0.70328 0.91668 0.19243 1.00000
  H19 H 0.80757 0.20328 0.58332 1.00000
  H20 H 0.91668 0.19243 0.70328 1.00000
  H21 H 0.20328 0.58332 0.80757 1.00000
  H22 H 0.30757 0.29672 0.41668 1.00000
  H23 H 0.58332 0.80757 0.20328 1.00000
  H24 H 0.29672 0.41668 0.30757 1.00000
  H25 H 0.19243 0.70328 0.91668 1.00000
  H26 H 0.08332 0.69243 0.79672 1.00000
  H27 H 0.79672 0.08332 0.69243 1.00000
  H28 H 0.69243 0.79672 0.08332 1.00000
  N1 N 0.92362 0.57638 0.42362 1.00000
  N2 N 0.57638 0.42362 0.92362 1.00000
  N3 N 0.07638 0.07638 0.07638 1.00000
  N4 N 0.42362 0.92362 0.57638 1.00000
  O1 O 0.76803 0.47452 0.19621 1.00000
  O2 O 0.80379 0.26803 0.02548 1.00000
  O3 O 0.97452 0.30379 0.23197 1.00000
  O4 O 0.26803 0.02548 0.80379 1.00000
  O5 O 0.30379 0.23197 0.97452 1.00000
  O6 O 0.47452 0.19621 0.76803 1.00000
  O7 O 0.23197 0.97452 0.30379 1.00000
  O8 O 0.19621 0.76803 0.47452 1.00000
  O9 O 0.02548 0.80379 0.26803 1.00000
  O10 O 0.73197 0.52548 0.69621 1.00000
  O11 O 0.69621 0.73197 0.52548 1.00000
  O12 O 0.52548 0.69621 0.73197 1.00000
  O13 O 0.56856 0.29894 0.27096 1.00000
  O14 O 0.72904 0.06856 0.20106 1.00000
  O15 O 0.79894 0.22904 0.43144 1.00000
  O16 O 0.06856 0.20106 0.72904 1.00000
  O17 O 0.22904 0.43144 0.79894 1.00000
  O18 O 0.29894 0.27096 0.56856 1.00000
  O19 O 0.43144 0.79894 0.22904 1.00000
  O20 O 0.27096 0.56856 0.29894 1.00000
  O21 O 0.20106 0.72904 0.06856 1.00000
  O22 O 0.93144 0.70106 0.77096 1.00000
  O23 O 0.77096 0.93144 0.70106 1.00000
  O24 O 0.70106 0.77096 0.93144 1.00000
  O25 O 0.65389 0.50003 0.43240 1.00000
  O26 O 0.56760 0.15389 0.99997 1.00000
  O27 O 0.00003 0.06760 0.34611 1.00000
  O28 O 0.15389 0.99997 0.56760 1.00000
  O29 O 0.06760 0.34611 0.00003 1.00000
  O30 O 0.50003 0.43240 0.65389 1.00000
  O31 O 0.34611 0.00003 0.06760 1.00000
  O32 O 0.43240 0.65389 0.50003 1.00000
  O33 O 0.99997 0.56760 0.15389 1.00000
  O34 O 0.84611 0.49997 0.93240 1.00000
  O35 O 0.93240 0.84611 0.49997 1.00000
  O36 O 0.49997 0.93240 0.84611 1.00000
  O37 O 0.51974 0.55038 0.19518 1.00000
  O38 O 0.80482 0.01974 0.94962 1.00000
  O39 O 0.05038 0.30482 0.48026 1.00000
  O40 O 0.01974 0.94962 0.80482 1.00000
  O41 O 0.30482 0.48026 0.05038 1.00000
  O42 O 0.55038 0.19518 0.51974 1.00000
  O43 O 0.48026 0.05038 0.30482 1.00000
  O44 O 0.19518 0.51974 0.55038 1.00000
  O45 O 0.94962 0.80482 0.01974 1.00000
  O46 O 0.98026 0.44962 0.69518 1.00000
  O47 O 0.69518 0.98026 0.44962 1.00000
  O48 O 0.44962 0.69518 0.98026 1.00000
  O49 O 0.32144 0.32144 0.32144 1.00000
  O50 O 0.67856 0.82144 0.17856 1.00000
  O51 O 0.82144 0.17856 0.67856 1.00000
  O52 O 0.17856 0.67856 0.82144 1.00000
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