Te2Xe(OF5)2

Alexandria ALEX

Alex-ID: agm005235035 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Te2Xe(OF5)2

Alex-ID

agm005235035

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,123.49

Å³

晶胞参数 a

9.9259

晶胞参数 b

10.8322

晶胞参数 c

10.9249

α 角

73.03

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

Te2Xe(OF5)2

8.00 · 13.3%

4.00 · 6.7%

8.00 · 13.3%

40.00 · 66.7%

能量与稳定性

凸包上方能量

0.0530

eV/atom

形成能

-1.9464

eV/atom

校正后总能量

-238.5383

原始总能量

-232.9200

电子结构

间接带隙

2.3389

直接带隙

2.3586

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C2D10_130_spg14

分解产物

TeO5F3 TeO3 TeF6 Xe

计算时间

2024-10-13 01:56:03

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: agm005235035).

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 agm005235035
data_agm005235035
_cell_length_a     9.92593
_cell_length_b     10.83220
_cell_length_c     10.92486
_cell_angle_alpha  73.02903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1123.48511
_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
  Te1 Te 0.78436 0.32857 0.65811 1.00000
  Te2 Te 0.71564 0.32857 0.15811 1.00000
  Te3 Te 0.28436 0.67143 0.84189 1.00000
  Te4 Te 0.79317 0.83248 0.64738 1.00000
  Te5 Te 0.20683 0.16752 0.35262 1.00000
  Te6 Te 0.29317 0.16752 0.85262 1.00000
  Te7 Te 0.70683 0.83248 0.14738 1.00000
  Te8 Te 0.21564 0.67143 0.34189 1.00000
  Xe1 Xe 0.00000 0.50000 0.00000 1.00000
  Xe2 Xe 0.50000 0.50000 0.50000 1.00000
  Xe3 Xe 0.00000 0.00000 0.00000 1.00000
  Xe4 Xe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.34610 0.04738 0.35042 1.00000
  O2 O 0.15390 0.04738 0.85042 1.00000
  O3 O 0.11798 0.67710 0.92689 1.00000
  O4 O 0.61798 0.32290 0.57311 1.00000
  O5 O 0.88202 0.32290 0.07311 1.00000
  O6 O 0.84610 0.95262 0.14958 1.00000
  O7 O 0.38202 0.67710 0.42689 1.00000
  O8 O 0.65390 0.95262 0.64958 1.00000
  F1 F 0.76293 0.18118 0.29153 1.00000
  F2 F 0.94806 0.32830 0.74451 1.00000
  F3 F 0.78467 0.43541 0.25240 1.00000
  F4 F 0.28467 0.56459 0.24760 1.00000
  F5 F 0.25521 0.27272 0.18907 1.00000
  F6 F 0.58880 0.92329 0.22446 1.00000
  F7 F 0.15503 0.52325 0.46755 1.00000
  F8 F 0.23707 0.81882 0.70847 1.00000
  F9 F 0.74479 0.72728 0.81093 1.00000
  F10 F 0.73707 0.18118 0.79153 1.00000
  F11 F 0.55194 0.32830 0.24451 1.00000
  F12 F 0.06819 0.28597 0.34858 1.00000
  F13 F 0.05194 0.67170 0.25549 1.00000
  F14 F 0.68160 0.73331 0.57191 1.00000
  F15 F 0.24479 0.27272 0.68907 1.00000
  F16 F 0.63472 0.22182 0.07164 1.00000
  F17 F 0.91120 0.92329 0.72446 1.00000
  F18 F 0.75521 0.72728 0.31093 1.00000
  F19 F 0.21533 0.56459 0.74760 1.00000
  F20 F 0.85343 0.92606 0.48345 1.00000
  F21 F 0.44806 0.67170 0.75549 1.00000
  F22 F 0.41120 0.07671 0.77554 1.00000
  F23 F 0.31840 0.26669 0.42809 1.00000
  F24 F 0.84497 0.47675 0.53245 1.00000
  F25 F 0.64657 0.92606 0.98345 1.00000
  F26 F 0.56819 0.71403 0.15142 1.00000
  F27 F 0.35343 0.07394 0.01655 1.00000
  F28 F 0.13472 0.77818 0.42836 1.00000
  F29 F 0.43181 0.28597 0.84858 1.00000
  F30 F 0.26293 0.81882 0.20847 1.00000
  F31 F 0.71533 0.43541 0.75240 1.00000
  F32 F 0.18160 0.26669 0.92809 1.00000
  F33 F 0.34497 0.52325 0.96755 1.00000
  F34 F 0.65503 0.47675 0.03245 1.00000
  F35 F 0.36528 0.77818 0.92836 1.00000
  F36 F 0.86528 0.22182 0.57164 1.00000
  F37 F 0.08880 0.07671 0.27554 1.00000
  F38 F 0.81840 0.73331 0.07191 1.00000
  F39 F 0.14657 0.07394 0.51655 1.00000
  F40 F 0.93181 0.71403 0.65142 1.00000

获取直接链接