ReTeSCl4

Alexandria ALEX

Alex-ID: agm003237142 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

ReTeSCl4

Alex-ID

agm003237142

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

914.10

Å³

晶胞参数 a

10.6514

晶胞参数 b

10.6514

晶胞参数 c

10.6514

α 角

114.05

β 角

114.05

γ 角

100.65

组成

元素组成（原子分数）

组成信息

化学式

ReTeSCl4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0768

eV/atom

校正后总能量

-129.0807

原始总能量

-126.4269

电子结构

间接带隙

2.4204

直接带隙

2.4238

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_196_spg82

分解产物

ReTeSCl4

计算时间

2021-12-23 08:35:20.666329

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: agm003237142).

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 agm003237142
data_agm003237142
_cell_length_a     10.65143
_cell_length_b     10.65143
_cell_length_c     10.65143
_cell_angle_alpha  114.05166
_cell_angle_beta   114.05166
_cell_angle_gamma  100.65412
_cell_volume       914.10142
_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
  Re1 Re 0.68721 0.54443 0.08655 1.00000
  Re2 Re 0.45788 0.60067 0.91345 1.00000
  Re3 Re 0.39933 0.31279 0.85721 1.00000
  Re4 Re 0.45557 0.54212 0.14279 1.00000
  Te1 Te 0.90733 0.43870 0.09278 1.00000
  Te2 Te 0.34592 0.81455 0.90722 1.00000
  Te3 Te 0.18545 0.09267 0.53137 1.00000
  Te4 Te 0.56130 0.65408 0.46863 1.00000
  S1 S 0.55621 0.43778 0.80456 1.00000
  S2 S 0.63322 0.75165 0.19544 1.00000
  S3 S 0.24835 0.44379 0.88157 1.00000
  S4 S 0.56222 0.36678 0.11843 1.00000
  Cl1 Cl 0.85264 0.30780 0.82166 1.00000
  Cl2 Cl 0.48614 0.03098 0.17834 1.00000
  Cl3 Cl 0.96902 0.14736 0.45516 1.00000
  Cl4 Cl 0.69220 0.51386 0.54484 1.00000
  Cl5 Cl 0.89286 0.70192 0.09224 1.00000
  Cl6 Cl 0.60968 0.80062 0.90776 1.00000
  Cl7 Cl 0.19938 0.10714 0.80906 1.00000
  Cl8 Cl 0.29808 0.39032 0.19094 1.00000
  Cl9 Cl 0.89650 0.63892 0.36334 1.00000
  Cl10 Cl 0.27558 0.53315 0.63666 1.00000
  Cl11 Cl 0.46685 0.10350 0.74242 1.00000
  Cl12 Cl 0.36108 0.72442 0.25758 1.00000
  Cl13 Cl 0.85087 0.22220 0.11076 1.00000
  Cl14 Cl 0.11144 0.74010 0.88924 1.00000
  Cl15 Cl 0.25990 0.14913 0.37134 1.00000
  Cl16 Cl 0.77780 0.88856 0.62866 1.00000

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