As2Kr3F16

Alexandria ALEX

Alex-ID: agm005249680 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

As2Kr3F16

Alex-ID

agm005249680

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,491.45

Å³

晶胞参数 a

25.5069

晶胞参数 b

6.4124

晶胞参数 c

9.1218

α 角

88.49

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

As2Kr3F16

8.00 · 9.5%

12.00 · 14.3%

64.00 · 76.2%

能量与稳定性

凸包上方能量

0.0045

eV/atom

形成能

-1.5611

eV/atom

校正后总能量

-259.8315

原始总能量

-259.8314

电子结构

间接带隙

1.1846

直接带隙

1.1846

费米能级态密度

-0.0610

总磁矩

0.6584

μB

其他信息

原型 ID

A2B3C16_18_spg14

分解产物

AsKrF7 KrF2

计算时间

2024-10-19 22:39:07

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: agm005249680).

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 agm005249680
data_agm005249680
_cell_length_a     25.50695
_cell_length_b     6.41239
_cell_length_c     9.12185
_cell_angle_alpha  88.48787
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1491.45424
_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
  As1 As 0.53027 0.73489 0.77776 1.00000
  As2 As 0.03027 0.26511 0.72224 1.00000
  As3 As 0.46973 0.26511 0.22224 1.00000
  As4 As 0.96973 0.73489 0.27776 1.00000
  As5 As 0.31982 0.77027 0.50744 1.00000
  As6 As 0.81982 0.22973 0.99256 1.00000
  As7 As 0.68018 0.22973 0.49256 1.00000
  As8 As 0.18018 0.77027 0.00744 1.00000
  Kr1 Kr 0.22222 0.30988 0.69897 1.00000
  Kr2 Kr 0.72222 0.69012 0.80103 1.00000
  Kr3 Kr 0.77778 0.69012 0.30103 1.00000
  Kr4 Kr 0.27778 0.30988 0.19897 1.00000
  Kr5 Kr 0.57125 0.73837 0.40026 1.00000
  Kr6 Kr 0.07125 0.26163 0.09974 1.00000
  Kr7 Kr 0.42875 0.26163 0.59974 1.00000
  Kr8 Kr 0.92875 0.73837 0.90026 1.00000
  Kr9 Kr 0.36515 0.69631 0.01035 1.00000
  Kr10 Kr 0.86515 0.30369 0.48965 1.00000
  Kr11 Kr 0.63485 0.30369 0.98965 1.00000
  Kr12 Kr 0.13485 0.69631 0.51035 1.00000
  F1 F 0.24981 0.74485 0.00735 1.00000
  F2 F 0.74981 0.25515 0.49265 1.00000
  F3 F 0.75019 0.25515 0.99265 1.00000
  F4 F 0.25019 0.74485 0.50735 1.00000
  F5 F 0.10837 0.95981 0.46893 1.00000
  F6 F 0.60837 0.04019 0.03107 1.00000
  F7 F 0.89163 0.04019 0.53107 1.00000
  F8 F 0.39163 0.95981 0.96893 1.00000
  F9 F 0.98743 0.99692 0.29195 1.00000
  F10 F 0.48743 0.00308 0.20805 1.00000
  F11 F 0.01257 0.00308 0.70805 1.00000
  F12 F 0.51257 0.99692 0.79195 1.00000
  F13 F 0.18031 0.72641 0.20049 1.00000
  F14 F 0.68031 0.27359 0.29951 1.00000
  F15 F 0.81969 0.27359 0.79951 1.00000
  F16 F 0.31969 0.72641 0.70049 1.00000
  F17 F 0.88227 0.70508 0.74648 1.00000
  F18 F 0.38227 0.29492 0.75352 1.00000
  F19 F 0.11773 0.29492 0.25352 1.00000
  F20 F 0.61773 0.70508 0.24648 1.00000
  F21 F 0.51529 0.77808 0.56330 1.00000
  F22 F 0.01529 0.22192 0.93670 1.00000
  F23 F 0.48471 0.22192 0.43670 1.00000
  F24 F 0.98471 0.77808 0.06330 1.00000
  F25 F 0.31867 0.80976 0.31333 1.00000
  F26 F 0.81867 0.19024 0.18667 1.00000
  F27 F 0.68133 0.19024 0.68667 1.00000
  F28 F 0.18133 0.80976 0.81333 1.00000
  F29 F 0.59460 0.81039 0.73384 1.00000
  F30 F 0.09460 0.18961 0.76616 1.00000
  F31 F 0.40540 0.18961 0.26616 1.00000
  F32 F 0.90540 0.81039 0.23384 1.00000
  F33 F 0.22613 0.22201 0.32838 1.00000
  F34 F 0.72613 0.77799 0.17162 1.00000
  F35 F 0.77387 0.77799 0.67162 1.00000
  F36 F 0.27387 0.22201 0.82838 1.00000
  F37 F 0.46373 0.66513 0.78536 1.00000
  F38 F 0.96373 0.33487 0.71464 1.00000
  F39 F 0.53627 0.33487 0.21464 1.00000
  F40 F 0.03627 0.66513 0.28536 1.00000
  F41 F 0.32505 0.49675 0.48245 1.00000
  F42 F 0.82505 0.50325 0.01755 1.00000
  F43 F 0.67495 0.50325 0.51755 1.00000
  F44 F 0.17495 0.49675 0.98245 1.00000
  F45 F 0.31349 0.04233 0.53040 1.00000
  F46 F 0.81349 0.95767 0.96960 1.00000
  F47 F 0.68651 0.95767 0.46960 1.00000
  F48 F 0.18651 0.04233 0.03040 1.00000
  F49 F 0.38893 0.79234 0.50883 1.00000
  F50 F 0.88893 0.20766 0.99117 1.00000
  F51 F 0.61107 0.20766 0.49117 1.00000
  F52 F 0.11107 0.79234 0.00883 1.00000
  F53 F 0.54599 0.47785 0.73227 1.00000
  F54 F 0.04599 0.52215 0.76773 1.00000
  F55 F 0.45401 0.52215 0.26773 1.00000
  F56 F 0.95401 0.47785 0.23227 1.00000
  F57 F 0.54190 0.69371 0.96377 1.00000
  F58 F 0.04190 0.30629 0.53623 1.00000
  F59 F 0.45810 0.30629 0.03623 1.00000
  F60 F 0.95810 0.69371 0.46377 1.00000
  F61 F 0.33695 0.39370 0.05001 1.00000
  F62 F 0.83695 0.60630 0.44999 1.00000
  F63 F 0.66305 0.60630 0.94999 1.00000
  F64 F 0.16305 0.39370 0.55001 1.00000

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