H8W(I3N)2

Alexandria ALEX

Alex-ID: agm006705479 · 空间群: P4/mnc (#128)

Alexandria Database API

基础信息

化学式

H8W(I3N)2

Alex-ID

agm006705479

元素数

位点数

空间群

P4/mnc (#128)

晶系

tetragonal

体积

771.62

Å³

晶胞参数 a

7.8133

晶胞参数 b

7.8133

晶胞参数 c

12.6395

α 角

90.00

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

H8W(I3N)2

16.00 · 47.1%

2.00 · 5.9%

12.00 · 35.3%

4.00 · 11.8%

能量与稳定性

凸包上方能量

0.0442

eV/atom

形成能

-0.4250

eV/atom

校正后总能量

-142.6042

原始总能量

-142.6042

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.2081

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C6D8_2_spg128

分解产物

WI2 H4I3N H4IN

计算时间

2024-08-26 07:56:38.877143

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: agm006705479).

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 agm006705479
data_agm006705479
_cell_length_a     7.81333
_cell_length_b     7.81333
_cell_length_c     12.63954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       771.61971
_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 0.00130 0.60804 0.29735 1.00000
  H2 H 0.00130 0.60804 0.70265 1.00000
  H3 H 0.10804 0.50130 0.20265 1.00000
  H4 H 0.10804 0.50130 0.79735 1.00000
  H5 H 0.39196 0.00130 0.29735 1.00000
  H6 H 0.39196 0.00130 0.70265 1.00000
  H7 H 0.49870 0.10804 0.20265 1.00000
  H8 H 0.49870 0.10804 0.79735 1.00000
  H9 H 0.50130 0.89196 0.20265 1.00000
  H10 H 0.50130 0.89196 0.79735 1.00000
  H11 H 0.60804 0.99870 0.29735 1.00000
  H12 H 0.60804 0.99870 0.70265 1.00000
  H13 H 0.89196 0.49870 0.20265 1.00000
  H14 H 0.89196 0.49870 0.79735 1.00000
  H15 H 0.99870 0.39196 0.29735 1.00000
  H16 H 0.99870 0.39196 0.70265 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  I1 I 0.00000 0.00000 0.27802 1.00000
  I2 I 0.00000 0.00000 0.72198 1.00000
  I3 I 0.18484 0.69875 0.50000 1.00000
  I4 I 0.19875 0.68484 0.00000 1.00000
  I5 I 0.30125 0.18484 0.50000 1.00000
  I6 I 0.31516 0.19875 0.00000 1.00000
  I7 I 0.50000 0.50000 0.22198 1.00000
  I8 I 0.50000 0.50000 0.77802 1.00000
  I9 I 0.68484 0.80125 0.00000 1.00000
  I10 I 0.69875 0.81516 0.50000 1.00000
  I11 I 0.80125 0.31516 0.00000 1.00000
  I12 I 0.81516 0.30125 0.50000 1.00000
  N1 N 0.00000 0.50000 0.25000 1.00000
  N2 N 0.00000 0.50000 0.75000 1.00000
  N3 N 0.50000 0.00000 0.25000 1.00000
  N4 N 0.50000 0.00000 0.75000 1.00000

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