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Ti8H2O

Alexandria ALEX

Alex-ID: agm005994586 · 空间群: C2/m (#12)

基础信息

化学式
Ti8H2O
Alex-ID
agm005994586
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
147.51
ų
晶胞参数 a
4.8756
Å
晶胞参数 b
5.7461
Å
晶胞参数 c
6.2978
Å
α 角
123.26
°
β 角
90.02
°
γ 角
91.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ti8H2O
Ti
8.00 · 72.7%
H
2.00 · 18.2%
O
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-0.7126
eV/atom
校正后总能量
-82.4357
eV
原始总能量
-81.7334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
10.4563
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_282_spg164

分解产物

Ti6O TiH2 Ti

计算时间

2023-07-11 11:30:49.449135

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: agm005994586).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005994586
data_agm005994586
_cell_length_a     4.87565
_cell_length_b     5.74612
_cell_length_c     6.29782
_cell_angle_alpha  123.25635
_cell_angle_beta   90.01686
_cell_angle_gamma  91.05869
_cell_volume       147.50691
_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 0.26657 0.72391 0.36170 1.00000
  Ti2 Ti 0.73343 0.27609 0.63828 1.00000
  Ti3 Ti 0.79128 0.77504 0.12113 1.00000
  Ti4 Ti 0.20895 0.22538 0.34623 1.00000
  Ti5 Ti 0.30005 0.71263 0.85654 1.00000
  Ti6 Ti 0.20872 0.22496 0.87885 1.00000
  Ti7 Ti 0.79106 0.77461 0.65375 1.00000
  Ti8 Ti 0.69994 0.28740 0.14346 1.00000
  H1 H 0.35227 0.32315 0.66161 1.00000
  H2 H 0.64773 0.67684 0.33837 1.00000
  O1 O 0.00001 0.99999 0.99999 1.00000
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