Ca4Te3(ClO2)4

Alexandria ALEX

Alex-ID: agm016907604 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ca4Te3(ClO2)4

Alex-ID

agm016907604

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

712.26

Å³

晶胞参数 a

8.6737

晶胞参数 b

8.6737

晶胞参数 c

16.0934

α 角

72.48

β 角

107.52

γ 角

141.64

组成

元素组成（原子分数）

组成信息

化学式

Ca4Te3(ClO2)4

8.00 · 21.1%

6.00 · 15.8%

8.00 · 21.1%

16.00 · 42.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4024

eV/atom

校正后总能量

-215.5155

原始总能量

-204.2789

电子结构

间接带隙

3.6216

直接带隙

3.6276

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4D8_1_spg5

分解产物

Ca4Te3(ClO2)4

计算时间

2025-02-21 20:25:07

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: agm016907604).

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 agm016907604
data_agm016907604
_cell_length_a     8.67365
_cell_length_b     8.67365
_cell_length_c     16.09338
_cell_angle_alpha  72.48028
_cell_angle_beta   107.51972
_cell_angle_gamma  141.63580
_cell_volume       712.26437
_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
  Ca1 Ca 0.75012 0.27500 0.79737 1.00000
  Ca2 Ca 0.27500 0.75012 0.20263 1.00000
  Ca3 Ca 0.14124 0.81263 0.94413 1.00000
  Ca4 Ca 0.81263 0.14124 0.05587 1.00000
  Ca5 Ca 0.05906 0.93056 0.68547 1.00000
  Ca6 Ca 0.93056 0.05906 0.31453 1.00000
  Ca7 Ca 0.60104 0.32959 0.54509 1.00000
  Ca8 Ca 0.32959 0.60104 0.45491 1.00000
  Te1 Te 0.36398 0.63243 0.92069 1.00000
  Te2 Te 0.63243 0.36398 0.07931 1.00000
  Te3 Te 0.25395 0.72392 0.66572 1.00000
  Te4 Te 0.72392 0.25395 0.33428 1.00000
  Te5 Te 0.54104 0.46929 0.82421 1.00000
  Te6 Te 0.46929 0.54104 0.17579 1.00000
  Cl1 Cl 0.89359 0.29113 0.53073 1.00000
  Cl2 Cl 0.29113 0.89359 0.46927 1.00000
  Cl3 Cl 0.80849 0.01036 0.75762 1.00000
  Cl4 Cl 0.01036 0.80849 0.24238 1.00000
  Cl5 Cl 0.53824 0.51524 0.38009 1.00000
  Cl6 Cl 0.51524 0.53824 0.61991 1.00000
  Cl7 Cl 0.09851 0.09851 0.00000 1.00000
  Cl8 Cl 0.06175 0.06175 0.50000 1.00000
  O1 O 0.34378 0.13696 0.81769 1.00000
  O2 O 0.83952 0.61760 0.79939 1.00000
  O3 O 0.61760 0.83952 0.20061 1.00000
  O4 O 0.13696 0.34378 0.18231 1.00000
  O5 O 0.42515 0.04838 0.67326 1.00000
  O6 O 0.93915 0.58883 0.64545 1.00000
  O7 O 0.58883 0.93915 0.35455 1.00000
  O8 O 0.04838 0.42515 0.32674 1.00000
  O9 O 0.19489 0.59802 0.78809 1.00000
  O10 O 0.59802 0.19489 0.21191 1.00000
  O11 O 0.53660 0.96011 0.91435 1.00000
  O12 O 0.05798 0.47137 0.94362 1.00000
  O13 O 0.47137 0.05798 0.05638 1.00000
  O14 O 0.96011 0.53660 0.08565 1.00000
  O15 O 0.68455 0.51010 0.94540 1.00000
  O16 O 0.51010 0.68455 0.05460 1.00000

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