SmCoTe2ClO6

Alexandria ALEX

Alex-ID: agm010905433 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmCoTe2ClO6

Alex-ID

agm010905433

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

396.32

Å³

晶胞参数 a

7.2025

晶胞参数 b

7.1409

晶胞参数 c

8.7753

α 角

111.84

β 角

88.97

γ 角

107.89

组成

元素组成（原子分数）

组成信息

化学式

SmCoTe2ClO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0086

eV/atom

形成能

-2.0545

eV/atom

校正后总能量

-143.4661

原始总能量

-131.2906

电子结构

间接带隙

2.7113

直接带隙

2.7243

费米能级态密度

0.0000

总磁矩

6.0523

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

Co6Te3(ClO6)2 Co2TeCl2O3 Co2Te3O8 Sm11Te16ClO48 CoTe2

计算时间

2024-12-09 08:41:26

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: agm010905433).

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 agm010905433
data_agm010905433
_cell_length_a     7.20252
_cell_length_b     7.14092
_cell_length_c     8.77532
_cell_angle_alpha  111.83599
_cell_angle_beta   88.96810
_cell_angle_gamma  107.89204
_cell_volume       396.31896
_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
  Sm1 Sm 0.88094 0.23066 0.53110 1.00000
  Sm2 Sm 0.11906 0.76934 0.46890 1.00000
  Co1 Co 0.13549 0.83890 0.92210 1.00000
  Co2 Co 0.86451 0.16110 0.07790 1.00000
  Te1 Te 0.48836 0.20377 0.84367 1.00000
  Te2 Te 0.51164 0.79623 0.15633 1.00000
  Te3 Te 0.28246 0.24655 0.30276 1.00000
  Te4 Te 0.71754 0.75345 0.69724 1.00000
  Cl1 Cl 0.84291 0.51750 0.17739 1.00000
  Cl2 Cl 0.15709 0.48250 0.82261 1.00000
  O1 O 0.33984 0.93404 0.11475 1.00000
  O2 O 0.41672 0.76653 0.34782 1.00000
  O3 O 0.86952 0.57225 0.58568 1.00000
  O4 O 0.66016 0.06596 0.88525 1.00000
  O5 O 0.87430 0.94639 0.60633 1.00000
  O6 O 0.85430 0.82887 0.90784 1.00000
  O7 O 0.27314 0.94313 0.74540 1.00000
  O8 O 0.58328 0.23347 0.65218 1.00000
  O9 O 0.72686 0.05687 0.25460 1.00000
  O10 O 0.13048 0.42775 0.41432 1.00000
  O11 O 0.14570 0.17113 0.09216 1.00000
  O12 O 0.12570 0.05361 0.39367 1.00000

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