HXeNO3F2

Alexandria ALEX

Alex-ID: agm005286928 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

HXeNO3F2

Alex-ID

agm005286928

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

544.96

Å³

晶胞参数 a

17.8962

晶胞参数 b

5.9795

晶胞参数 c

5.0926

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

HXeNO3F2

4.00 · 12.5%

12.00 · 37.5%

8.00 · 25.0%

能量与稳定性

凸包上方能量

0.1569

eV/atom

形成能

-0.9213

eV/atom

校正后总能量

-145.2444

原始总能量

-136.8169

电子结构

间接带隙

2.2445

直接带隙

2.2857

费米能级态密度

0.0000

总磁矩

0.2541

μB

其他信息

原型 ID

ABCD2E3_64_spg62

分解产物

NO2F HOF Xe

计算时间

2024-10-05 16:58:48

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: agm005286928).

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 agm005286928
data_agm005286928
_cell_length_a     17.89619
_cell_length_b     5.97950
_cell_length_c     5.09262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.96247
_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 0.24504 0.75000 0.55376 1.00000
  H2 H 0.74504 0.75000 0.94624 1.00000
  H3 H 0.75496 0.25000 0.44624 1.00000
  H4 H 0.25496 0.25000 0.05376 1.00000
  Xe1 Xe 0.41470 0.75000 0.80834 1.00000
  Xe2 Xe 0.91470 0.75000 0.69166 1.00000
  Xe3 Xe 0.58530 0.25000 0.19166 1.00000
  Xe4 Xe 0.08530 0.25000 0.30834 1.00000
  N1 N 0.17557 0.75000 0.84128 1.00000
  N2 N 0.67557 0.75000 0.65872 1.00000
  N3 N 0.82443 0.25000 0.15872 1.00000
  N4 N 0.32443 0.25000 0.34128 1.00000
  O1 O 0.10960 0.75000 0.90174 1.00000
  O2 O 0.60960 0.75000 0.59826 1.00000
  O3 O 0.89040 0.25000 0.09826 1.00000
  O4 O 0.39040 0.25000 0.40174 1.00000
  O5 O 0.18888 0.75000 0.57138 1.00000
  O6 O 0.68888 0.75000 0.92862 1.00000
  O7 O 0.81112 0.25000 0.42862 1.00000
  O8 O 0.31112 0.25000 0.07138 1.00000
  O9 O 0.23047 0.75000 0.98648 1.00000
  O10 O 0.73047 0.75000 0.51352 1.00000
  O11 O 0.76953 0.25000 0.01352 1.00000
  O12 O 0.26953 0.25000 0.48648 1.00000
  F1 F 0.33607 0.75000 0.49655 1.00000
  F2 F 0.83607 0.75000 0.00345 1.00000
  F3 F 0.66393 0.25000 0.50345 1.00000
  F4 F 0.16393 0.25000 0.99655 1.00000
  F5 F 0.48962 0.75000 0.11335 1.00000
  F6 F 0.98962 0.75000 0.38665 1.00000
  F7 F 0.51038 0.25000 0.88665 1.00000
  F8 F 0.01038 0.25000 0.61335 1.00000

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