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Re3Te8Cl3

Alexandria ALEX

Alex-ID: agm005283113 · 空间群: P2_12_12 (#18)

Alexandria Database API

基础信息

化学式
Re3Te8Cl3
Alex-ID
agm005283113
元素数
3
位点数
56
空间群
P2_12_12 (#18)
晶系
orthorhombic
体积
1,793.25
ų
晶胞参数 a
8.7062
Å
晶胞参数 b
10.8658
Å
晶胞参数 c
18.9562
Å
α 角
90.00
°
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
Re3Te8Cl3
Re
12.00 · 21.4%
Te
32.00 · 57.1%
Cl
12.00 · 21.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4219
eV/atom
校正后总能量
-288.5821
eV
原始总能量
-288.5821
eV

电子结构

间接带隙
0.8909
eV
直接带隙
0.9069
eV
费米能级态密度
-0.2873
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_13_spg18

分解产物

Re3Te8Cl3

计算时间

2023-03-17 06:21:24.802056

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: agm005283113).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005283113
data_agm005283113
_cell_length_a     8.70620
_cell_length_b     10.86576
_cell_length_c     18.95621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1793.24642
_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 0.34695 0.06326 0.01440 1.00000
  Re2 Re 0.84695 0.93674 0.48560 1.00000
  Re3 Re 0.65305 0.06326 0.98560 1.00000
  Re4 Re 0.15305 0.93674 0.51440 1.00000
  Re5 Re 0.45654 0.18802 0.90079 1.00000
  Re6 Re 0.95654 0.81198 0.59921 1.00000
  Re7 Re 0.54346 0.18802 0.09921 1.00000
  Re8 Re 0.04346 0.81198 0.40079 1.00000
  Re9 Re 0.34714 0.31263 0.01400 1.00000
  Re10 Re 0.84714 0.68737 0.48600 1.00000
  Re11 Re 0.65286 0.31263 0.98600 1.00000
  Re12 Re 0.15286 0.68737 0.51400 1.00000
  Te1 Te 0.34675 0.81250 0.42816 1.00000
  Te2 Te 0.84675 0.18750 0.07184 1.00000
  Te3 Te 0.65325 0.81250 0.57184 1.00000
  Te4 Te 0.15325 0.18750 0.92816 1.00000
  Te5 Te 0.11071 0.82297 0.25872 1.00000
  Te6 Te 0.61071 0.17703 0.24128 1.00000
  Te7 Te 0.88929 0.82297 0.74128 1.00000
  Te8 Te 0.38929 0.17703 0.75872 1.00000
  Te9 Te 0.04456 0.06184 0.39917 1.00000
  Te10 Te 0.54456 0.93816 0.10083 1.00000
  Te11 Te 0.95544 0.06184 0.60083 1.00000
  Te12 Te 0.45544 0.93816 0.89917 1.00000
  Te13 Te 0.36960 0.51765 0.55125 1.00000
  Te14 Te 0.86960 0.48235 0.94875 1.00000
  Te15 Te 0.63040 0.51765 0.44875 1.00000
  Te16 Te 0.13040 0.48235 0.05125 1.00000
  Te17 Te 0.74263 0.81153 0.36960 1.00000
  Te18 Te 0.24263 0.18847 0.13040 1.00000
  Te19 Te 0.25737 0.81153 0.63040 1.00000
  Te20 Te 0.75737 0.18847 0.86960 1.00000
  Te21 Te 0.36869 0.10793 0.55119 1.00000
  Te22 Te 0.86869 0.89207 0.94881 1.00000
  Te23 Te 0.63131 0.10793 0.44881 1.00000
  Te24 Te 0.13131 0.89207 0.05119 1.00000
  Te25 Te 0.04281 0.56277 0.39856 1.00000
  Te26 Te 0.54281 0.43723 0.10144 1.00000
  Te27 Te 0.95719 0.56277 0.60144 1.00000
  Te28 Te 0.45719 0.43723 0.89856 1.00000
  Te29 Te 0.22983 0.31290 0.48799 1.00000
  Te30 Te 0.72983 0.68710 0.01201 1.00000
  Te31 Te 0.77017 0.31290 0.51201 1.00000
  Te32 Te 0.27017 0.68710 0.98799 1.00000
  Cl1 Cl 0.18412 0.33517 0.75193 1.00000
  Cl2 Cl 0.68412 0.66483 0.74807 1.00000
  Cl3 Cl 0.81588 0.33517 0.24807 1.00000
  Cl4 Cl 0.31588 0.66483 0.25193 1.00000
  Cl5 Cl 0.56695 0.32773 0.71154 1.00000
  Cl6 Cl 0.06695 0.67227 0.78846 1.00000
  Cl7 Cl 0.43305 0.32773 0.28846 1.00000
  Cl8 Cl 0.93305 0.67227 0.21154 1.00000
  Cl9 Cl 0.61627 0.00542 0.72386 1.00000
  Cl10 Cl 0.11627 0.99458 0.77614 1.00000
  Cl11 Cl 0.38373 0.00542 0.27614 1.00000
  Cl12 Cl 0.88373 0.99458 0.22386 1.00000
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