CaTlCl5O7

Alexandria ALEX

Alex-ID: agm005234871 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaTlCl5O7

Alex-ID

agm005234871

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

595.90

Å³

晶胞参数 a

10.8557

晶胞参数 b

10.8557

晶胞参数 c

6.1374

α 角

65.19

β 角

65.19

γ 角

79.25

组成

元素组成（原子分数）

组成信息

化学式

CaTlCl5O7

2.00 · 7.1%

10.00 · 35.7%

14.00 · 50.0%

能量与稳定性

凸包上方能量

0.2779

eV/atom

形成能

-0.9284

eV/atom

校正后总能量

-116.6850

原始总能量

-106.8529

电子结构

间接带隙

0.0000

直接带隙

0.0275

费米能级态密度

10.9341

总磁矩

4.1355

μB

其他信息

原型 ID

ABC5D7_25_spg12

分解产物

Ca(ClO3)2 TlClO4 TlCl3 ClO2

计算时间

2023-05-12 13:18:33.987465

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: agm005234871).

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 agm005234871
data_agm005234871
_cell_length_a     10.85572
_cell_length_b     10.85572
_cell_length_c     6.13743
_cell_angle_alpha  65.19230
_cell_angle_beta   65.19230
_cell_angle_gamma  79.25469
_cell_volume       595.90077
_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 0.72231 0.72231 0.49718 1.00000
  Ca2 Ca 0.27769 0.27769 0.50282 1.00000
  Tl1 Tl 0.38294 0.61706 0.00000 1.00000
  Tl2 Tl 0.61706 0.38294 0.00000 1.00000
  Cl1 Cl 0.28342 0.94870 0.71681 1.00000
  Cl2 Cl 0.94870 0.28342 0.71681 1.00000
  Cl3 Cl 0.71658 0.05130 0.28319 1.00000
  Cl4 Cl 0.05130 0.71658 0.28319 1.00000
  Cl5 Cl 0.55381 0.18089 0.72112 1.00000
  Cl6 Cl 0.18089 0.55381 0.72112 1.00000
  Cl7 Cl 0.44619 0.81911 0.27888 1.00000
  Cl8 Cl 0.81911 0.44619 0.27888 1.00000
  Cl9 Cl 0.88213 0.88213 0.75654 1.00000
  Cl10 Cl 0.11787 0.11787 0.24346 1.00000
  O1 O 0.38405 0.85204 0.86332 1.00000
  O2 O 0.85204 0.38405 0.86332 1.00000
  O3 O 0.61595 0.14796 0.13668 1.00000
  O4 O 0.14796 0.61595 0.13668 1.00000
  O5 O 0.49842 0.27177 0.49180 1.00000
  O6 O 0.27177 0.49842 0.49180 1.00000
  O7 O 0.50158 0.72823 0.50820 1.00000
  O8 O 0.72823 0.50158 0.50820 1.00000
  O9 O 0.85401 0.85401 0.55283 1.00000
  O10 O 0.14599 0.14599 0.44717 1.00000
  O11 O 0.20327 0.20327 0.96228 1.00000
  O12 O 0.79673 0.79673 0.03772 1.00000
  O13 O 0.60226 0.60226 0.91516 1.00000
  O14 O 0.39774 0.39774 0.08484 1.00000

获取直接链接