AsSe3(BrF2)3

Alexandria ALEX

Alex-ID: agm005243208 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

AsSe3(BrF2)3

Alex-ID

agm005243208

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

989.18

Å³

晶胞参数 a

8.3232

晶胞参数 b

10.3263

晶胞参数 c

12.0887

α 角

79.34

β 角

85.86

γ 角

75.73

组成

元素组成（原子分数）

组成信息

化学式

AsSe3(BrF2)3

3.00 · 7.7%

9.00 · 23.1%

18.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4192

eV/atom

校正后总能量

-141.3402

原始总能量

-141.3402

电子结构

间接带隙

1.7346

直接带隙

1.7351

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D6_41_spg1

分解产物

AsSe3(BrF2)3

计算时间

2024-10-04 15:54:34

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: agm005243208).

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 agm005243208
data_agm005243208
_cell_length_a     8.32322
_cell_length_b     10.32626
_cell_length_c     12.08869
_cell_angle_alpha  79.33784
_cell_angle_beta   85.86351
_cell_angle_gamma  75.73317
_cell_volume       989.18344
_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 0.48756 0.00044 0.01204 1.00000
  As2 As 0.31278 0.56497 0.68748 1.00000
  As3 As 0.69875 0.42621 0.29785 1.00000
  Se1 Se 0.19152 0.64810 0.31132 1.00000
  Se2 Se 0.80148 0.36029 0.68350 1.00000
  Se3 Se 0.26882 0.67223 0.09081 1.00000
  Se4 Se 0.71724 0.33822 0.90183 1.00000
  Se5 Se 0.54661 0.92621 0.67122 1.00000
  Se6 Se 0.48918 0.09683 0.36294 1.00000
  Se7 Se 0.92451 0.74760 0.31610 1.00000
  Se8 Se 0.06911 0.25783 0.68335 1.00000
  Se9 Se 0.55071 0.12735 0.56781 1.00000
  Br1 Br 0.81662 0.78704 0.66026 1.00000
  Br2 Br 0.20997 0.20958 0.35137 1.00000
  Br3 Br 0.01324 0.79692 0.02945 1.00000
  Br4 Br 0.97203 0.21501 0.96699 1.00000
  Br5 Br 0.89992 0.98126 0.32788 1.00000
  Br6 Br 0.09212 0.02415 0.68024 1.00000
  Br7 Br 0.27069 0.45513 0.06502 1.00000
  Br8 Br 0.70963 0.55534 0.93031 1.00000
  Br9 Br 0.47240 0.87395 0.40893 1.00000
  F1 F 0.49903 0.60880 0.63142 1.00000
  F2 F 0.53116 0.35519 0.36329 1.00000
  F3 F 0.43335 0.43046 0.78726 1.00000
  F4 F 0.54938 0.56255 0.22085 1.00000
  F5 F 0.61452 0.08835 0.91635 1.00000
  F6 F 0.36046 0.91144 0.10779 1.00000
  F7 F 0.58809 0.84696 0.96408 1.00000
  F8 F 0.38648 0.15302 0.06083 1.00000
  F9 F 0.33396 0.44912 0.59268 1.00000
  F10 F 0.68289 0.52163 0.40696 1.00000
  F11 F 0.12969 0.51702 0.74591 1.00000
  F12 F 0.86194 0.49697 0.23226 1.00000
  F13 F 0.29330 0.67744 0.78444 1.00000
  F14 F 0.70873 0.33030 0.18967 1.00000
  F15 F 0.33694 0.03440 0.90777 1.00000
  F16 F 0.63737 0.96602 0.11691 1.00000
  F17 F 0.19578 0.69591 0.58791 1.00000
  F18 F 0.84205 0.28978 0.37689 1.00000

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