TiH20S2(NO7)2

Alexandria ALEX

Alex-ID: agm006286567 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

TiH20S2(NO7)2

Alex-ID

agm006286567

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

721.68

Å³

晶胞参数 a

12.6634

晶胞参数 b

6.3878

晶胞参数 c

9.3351

α 角

72.88

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TiH20S2(NO7)2

2.00 · 2.6%

40.00 · 51.3%

4.00 · 5.1%

28.00 · 35.9%

能量与稳定性

凸包上方能量

0.0803

eV/atom

形成能

-1.4385

eV/atom

校正后总能量

-444.7325

原始总能量

-422.4145

电子结构

间接带隙

0.2117

直接带隙

0.2135

费米能级态密度

10.3276

总磁矩

3.9662

μB

其他信息

原型 ID

AB2C2D14E20_1_spg14

分解产物

H18SO12 H8S(NO2)2 S8O H2O TiO2

计算时间

2024-10-15 23:31:15.364905

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006286567).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006286567
data_agm006286567
_cell_length_a     12.66340
_cell_length_b     6.38782
_cell_length_c     9.33515
_cell_angle_alpha  72.88021
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       721.67568
_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 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34651 0.67337 0.51191 1.00000
  H2 H 0.84651 0.32663 0.98809 1.00000
  H3 H 0.65349 0.32663 0.48809 1.00000
  H4 H 0.15349 0.67337 0.01191 1.00000
  H5 H 0.43366 0.65760 0.39350 1.00000
  H6 H 0.93366 0.34240 0.10650 1.00000
  H7 H 0.56634 0.34240 0.60650 1.00000
  H8 H 0.06634 0.65760 0.89350 1.00000
  H9 H 0.69445 0.02405 0.35244 1.00000
  H10 H 0.19445 0.97595 0.14756 1.00000
  H11 H 0.30555 0.97595 0.64756 1.00000
  H12 H 0.80555 0.02405 0.85244 1.00000
  H13 H 0.60349 0.06868 0.22823 1.00000
  H14 H 0.10349 0.93132 0.27177 1.00000
  H15 H 0.39651 0.93132 0.77177 1.00000
  H16 H 0.89651 0.06868 0.72823 1.00000
  H17 H 0.61878 0.89898 0.76251 1.00000
  H18 H 0.11878 0.10102 0.73749 1.00000
  H19 H 0.38122 0.10102 0.23749 1.00000
  H20 H 0.88122 0.89898 0.26251 1.00000
  H21 H 0.58875 0.67163 0.73208 1.00000
  H22 H 0.08875 0.32837 0.76792 1.00000
  H23 H 0.41125 0.32837 0.26792 1.00000
  H24 H 0.91125 0.67163 0.23208 1.00000
  H25 H 0.92108 0.62819 0.66471 1.00000
  H26 H 0.42108 0.37181 0.83529 1.00000
  H27 H 0.07892 0.37181 0.33529 1.00000
  H28 H 0.57892 0.62819 0.16471 1.00000
  H29 H 0.82224 0.54885 0.56677 1.00000
  H30 H 0.32224 0.45115 0.93323 1.00000
  H31 H 0.17776 0.45115 0.43323 1.00000
  H32 H 0.67776 0.54885 0.06677 1.00000
  H33 H 0.79416 0.61077 0.72728 1.00000
  H34 H 0.29416 0.38923 0.77272 1.00000
  H35 H 0.20584 0.38923 0.27272 1.00000
  H36 H 0.70584 0.61077 0.22728 1.00000
  H37 H 0.83028 0.80965 0.56818 1.00000
  H38 H 0.33028 0.19035 0.93182 1.00000
  H39 H 0.66972 0.80965 0.06818 1.00000
  H40 H 0.16972 0.19035 0.43182 1.00000
  S1 S 0.62997 0.26531 0.91550 1.00000
  S2 S 0.12997 0.73469 0.58450 1.00000
  S3 S 0.37003 0.73469 0.08450 1.00000
  S4 S 0.87003 0.26531 0.41550 1.00000
  N1 N 0.84166 0.64896 0.63322 1.00000
  N2 N 0.34166 0.35104 0.86678 1.00000
  N3 N 0.15834 0.35104 0.36678 1.00000
  N4 N 0.65834 0.64896 0.13322 1.00000
  O1 O 0.42229 0.70002 0.48613 1.00000
  O2 O 0.92229 0.29998 0.01387 1.00000
  O3 O 0.57771 0.29998 0.51387 1.00000
  O4 O 0.07771 0.70002 0.98613 1.00000
  O5 O 0.62023 0.98805 0.33472 1.00000
  O6 O 0.12023 0.01195 0.16528 1.00000
  O7 O 0.37977 0.01195 0.66528 1.00000
  O8 O 0.87977 0.98805 0.83472 1.00000
  O9 O 0.60631 0.82792 0.68335 1.00000
  O10 O 0.10631 0.17208 0.81665 1.00000
  O11 O 0.39369 0.17208 0.31665 1.00000
  O12 O 0.89369 0.82792 0.18335 1.00000
  O13 O 0.67281 0.06092 0.88892 1.00000
  O14 O 0.17281 0.93908 0.61108 1.00000
  O15 O 0.32719 0.93908 0.11108 1.00000
  O16 O 0.82719 0.06092 0.38892 1.00000
  O17 O 0.56092 0.38540 0.78605 1.00000
  O18 O 0.06092 0.61460 0.71395 1.00000
  O19 O 0.43908 0.61460 0.21395 1.00000
  O20 O 0.93908 0.38540 0.28605 1.00000
  O21 O 0.56740 0.21229 0.05490 1.00000
  O22 O 0.06740 0.78771 0.44510 1.00000
  O23 O 0.43260 0.78771 0.94510 1.00000
  O24 O 0.93260 0.21229 0.55490 1.00000
  O25 O 0.72026 0.41462 0.92408 1.00000
  O26 O 0.22026 0.58538 0.57592 1.00000
  O27 O 0.27974 0.58538 0.07592 1.00000
  O28 O 0.77974 0.41462 0.42408 1.00000

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