导航

HEAS Data Platform · 材料科学计算数据库

WIBr5

Alexandria ALEX

Alex-ID: agm005807136 · 空间群: C2/c (#15)

基础信息

化学式
WIBr5
Alex-ID
agm005807136
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
599.80
ų
晶胞参数 a
9.0669
Å
晶胞参数 b
9.0667
Å
晶胞参数 c
9.4988
Å
α 角
80.11
°
β 角
68.89
°
γ 角
116.28
°

组成

元素组成(原子分数)
组成信息
化学式
WIBr5
W
2.00 · 14.3%
I
2.00 · 14.3%
Br
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.2230
eV/atom
形成能
-0.1604
eV/atom
校正后总能量
-47.9803
eV
原始总能量
-47.9803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
7.3928
总磁矩
2.5171
μB

其他信息

原型 ID

ABC5_791_spg15

分解产物

WBr6 WI2 I

计算时间

2023-07-13 20:48:28.372324

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: agm005807136).

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 agm005807136
data_agm005807136
_cell_length_a     9.06691
_cell_length_b     9.06674
_cell_length_c     9.49877
_cell_angle_alpha  80.11132
_cell_angle_beta   68.88804
_cell_angle_gamma  116.27704
_cell_volume       599.79947
_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
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.50000 1.00000
  I1 I 0.41423 0.66422 0.24999 1.00000
  I2 I 0.58577 0.33578 0.75001 1.00000
  Br1 Br 0.01564 0.79502 0.19034 1.00000
  Br2 Br 0.77428 0.26765 0.49428 1.00000
  Br3 Br 0.51465 0.79403 0.69034 1.00000
  Br4 Br 0.79353 0.04354 0.25000 1.00000
  Br5 Br 0.26190 0.26861 0.00570 1.00000
  Br6 Br 0.73810 0.73139 0.99430 1.00000
  Br7 Br 0.20647 0.95646 0.75000 1.00000
  Br8 Br 0.48535 0.20597 0.30966 1.00000
  Br9 Br 0.22572 0.73235 0.50572 1.00000
  Br10 Br 0.98436 0.20498 0.80966 1.00000
获取直接链接