H12WN3(OF)3

Alexandria ALEX

Alex-ID: agm005287956 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

H12WN3(OF)3

Alex-ID

agm005287956

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

223.35

Å³

晶胞参数 a

6.1517

晶胞参数 b

6.1954

晶胞参数 c

7.7598

α 角

111.54

β 角

113.92

γ 角

103.99

组成

元素组成（原子分数）

组成信息

化学式

H12WN3(OF)3

12.00 · 54.5%

1.00 · 4.5%

3.00 · 13.6%

能量与稳定性

凸包上方能量

0.0856

eV/atom

形成能

-1.2706

eV/atom

校正后总能量

-122.7771

原始总能量

-116.3192

电子结构

间接带隙

3.6199

直接带隙

3.6199

费米能级态密度

0.0000

总磁矩

-0.0613

μB

其他信息

原型 ID

AB3C3D3E12_4_spg1

分解产物

H4NF WO3

计算时间

2023-06-10 02:39:52.133731

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: agm005287956).

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 agm005287956
data_agm005287956
_cell_length_a     6.15169
_cell_length_b     6.19543
_cell_length_c     7.75978
_cell_angle_alpha  111.54219
_cell_angle_beta   113.91748
_cell_angle_gamma  103.99128
_cell_volume       223.35398
_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
  H1 H 0.71414 0.12473 0.50429 1.00000
  H2 H 0.87231 0.24668 0.40361 1.00000
  H3 H 0.84166 0.44794 0.60755 1.00000
  H4 H 0.57473 0.24215 0.34005 1.00000
  H5 H 0.63455 0.28067 0.98393 1.00000
  H6 H 0.86293 0.45469 0.96391 1.00000
  H7 H 0.34993 0.40798 0.08554 1.00000
  H8 H 0.50146 0.74376 0.01011 1.00000
  H9 H 0.28679 0.83075 0.59898 1.00000
  H10 H 0.94001 0.49573 0.20844 1.00000
  H11 H 0.00170 0.84451 0.53993 1.00000
  H12 H 0.15070 0.92396 0.42388 1.00000
  W1 W 0.92449 0.00376 0.93645 1.00000
  N1 N 0.74955 0.26604 0.46258 1.00000
  N2 N 0.83318 0.35232 0.03823 1.00000
  N3 N 0.11075 0.79744 0.47503 1.00000
  O1 O 0.79027 0.98311 0.67624 1.00000
  O2 O 0.29699 0.24118 0.08213 1.00000
  O3 O 0.95065 0.70587 0.87237 1.00000
  F1 F 0.54898 0.82654 0.87274 1.00000
  F2 F 0.01267 0.10401 0.24818 1.00000
  F3 F 0.47774 0.69738 0.11323 1.00000

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