Sb3Au2Xe2F19

Alexandria ALEX

Alex-ID: agm005272771 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sb3Au2Xe2F19

Alex-ID

agm005272771

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

507.62

Å³

晶胞参数 a

7.0300

晶胞参数 b

8.7676

晶胞参数 c

9.5370

α 角

99.22

β 角

102.92

γ 角

112.85

组成

元素组成（原子分数）

组成信息

化学式

Sb3Au2Xe2F19

3.00 · 11.5%

2.00 · 7.7%

19.00 · 73.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1188

eV/atom

校正后总能量

-101.0683

原始总能量

-101.0683

电子结构

间接带隙

0.8540

直接带隙

0.9310

费米能级态密度

-0.2560

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D19_0_spg2

分解产物

Sb3Au2Xe2F19

计算时间

2023-05-10 16:36:55.500910

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: agm005272771).

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 agm005272771
data_agm005272771
_cell_length_a     7.03002
_cell_length_b     8.76762
_cell_length_c     9.53703
_cell_angle_alpha  99.22348
_cell_angle_beta   102.91749
_cell_angle_gamma  112.85014
_cell_volume       507.61843
_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
  Sb1 Sb 0.96571 0.25260 0.12941 1.00000
  Sb2 Sb 0.03429 0.74740 0.87059 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.48998 0.29161 0.85181 1.00000
  Au2 Au 0.51002 0.70839 0.14819 1.00000
  Xe1 Xe 0.24908 0.36466 0.63673 1.00000
  Xe2 Xe 0.75092 0.63534 0.36327 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.67743 0.25630 0.04882 1.00000
  F3 F 0.32257 0.74370 0.95118 1.00000
  F4 F 0.97778 0.21523 0.93040 1.00000
  F5 F 0.02222 0.78477 0.06960 1.00000
  F6 F 0.92632 0.29807 0.32141 1.00000
  F7 F 0.07368 0.70193 0.67859 1.00000
  F8 F 0.10193 0.49730 0.15713 1.00000
  F9 F 0.89807 0.50270 0.84287 1.00000
  F10 F 0.80523 0.01131 0.10089 1.00000
  F11 F 0.19477 0.98869 0.89911 1.00000
  F12 F 0.24002 0.25591 0.21309 1.00000
  F13 F 0.75998 0.74409 0.78691 1.00000
  F14 F 0.49778 0.06594 0.70847 1.00000
  F15 F 0.50222 0.93406 0.29153 1.00000
  F16 F 0.37970 0.76294 0.49490 1.00000
  F17 F 0.62030 0.23706 0.50510 1.00000
  F18 F 0.78388 0.01556 0.57025 1.00000
  F19 F 0.21612 0.98444 0.42975 1.00000

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