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NaTiH2OF5

Alexandria ALEX

Alex-ID: agm006339341 · 空间群: C2 (#5)

基础信息

化学式
NaTiH2OF5
Alex-ID
agm006339341
元素数
5
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
263.12
ų
晶胞参数 a
6.1211
Å
晶胞参数 b
6.1211
Å
晶胞参数 c
7.7021
Å
α 角
81.33
°
β 角
81.33
°
γ 角
68.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaTiH2OF5
Na
2.00 · 10.0%
Ti
2.00 · 10.0%
H
4.00 · 20.0%
O
2.00 · 10.0%
F
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-2.9144
eV/atom
校正后总能量
-113.7959
eV
原始总能量
-112.3913
eV

电子结构

间接带隙
4.1296
eV
直接带隙
4.1412
eV
费米能级态密度
0.0000
总磁矩
0.1087
μB

其他信息

原型 ID

ABCD2E5_45_spg5

分解产物

Na2TiF6 TiH8(OF2)3 NaTiF5 TiO2

计算时间

2024-05-09 19:29:21.772054

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: agm006339341).

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 agm006339341
data_agm006339341
_cell_length_a     6.12113
_cell_length_b     6.12113
_cell_length_c     7.70210
_cell_angle_alpha  81.33328
_cell_angle_beta   81.33328
_cell_angle_gamma  68.00327
_cell_volume       263.11954
_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 0.24640 0.28276 0.77395 1.00000
  Na2 Na 0.71724 0.75360 0.22605 1.00000
  Ti1 Ti 0.24244 0.75756 0.00000 1.00000
  Ti2 Ti 0.76621 0.23379 0.50000 1.00000
  H1 H 0.11386 0.80888 0.41456 1.00000
  H2 H 0.19112 0.88614 0.58544 1.00000
  H3 H 0.81254 0.11967 0.91181 1.00000
  H4 H 0.88033 0.18746 0.08819 1.00000
  O1 O 0.07214 0.92786 0.50000 1.00000
  O2 O 0.92844 0.07156 0.00000 1.00000
  F1 F 0.05993 0.61511 0.91847 1.00000
  F2 F 0.11812 0.69167 0.23396 1.00000
  F3 F 0.64677 0.04008 0.40991 1.00000
  F4 F 0.49742 0.50258 0.50000 1.00000
  F5 F 0.30833 0.88188 0.76604 1.00000
  F6 F 0.66013 0.14258 0.73497 1.00000
  F7 F 0.50588 0.49412 0.00000 1.00000
  F8 F 0.38489 0.94007 0.08153 1.00000
  F9 F 0.85742 0.33987 0.26503 1.00000
  F10 F 0.95992 0.35323 0.59009 1.00000
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