Rb9TlTe7

Alexandria ALEX

Alex-ID: agm008299097 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb9TlTe7

Alex-ID

agm008299097

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

3,136.02

Å³

晶胞参数 a

9.1094

晶胞参数 b

12.6804

晶胞参数 c

27.8156

α 角

77.43

β 角

89.98

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Rb9TlTe7

36.00 · 52.9%

4.00 · 5.9%

28.00 · 41.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8846

eV/atom

校正后总能量

-192.4205

原始总能量

-192.4205

电子结构

间接带隙

1.2347

直接带隙

1.2368

费米能级态密度

-0.0624

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C9_0_spg14

分解产物

Rb9TlTe7

计算时间

2025-01-18 05:16:54

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: agm008299097).

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 agm008299097
data_agm008299097
_cell_length_a     9.10939
_cell_length_b     12.68037
_cell_length_c     27.81561
_cell_angle_alpha  77.43356
_cell_angle_beta   89.97681
_cell_angle_gamma  89.99074
_cell_volume       3136.02315
_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
  Rb1 Rb 0.06073 0.78830 0.19596 1.00000
  Rb2 Rb 0.43923 0.78809 0.69585 1.00000
  Rb3 Rb 0.45048 0.65208 0.43404 1.00000
  Rb4 Rb 0.85803 0.38053 0.45158 1.00000
  Rb5 Rb 0.04959 0.65187 0.93399 1.00000
  Rb6 Rb 0.40806 0.15060 0.45847 1.00000
  Rb7 Rb 0.44225 0.23746 0.71198 1.00000
  Rb8 Rb 0.06747 0.25967 0.59111 1.00000
  Rb9 Rb 0.56077 0.21191 0.30415 1.00000
  Rb10 Rb 0.09175 0.15050 0.95845 1.00000
  Rb11 Rb 0.64237 0.38070 0.95170 1.00000
  Rb12 Rb 0.07295 0.92949 0.57686 1.00000
  Rb13 Rb 0.90874 0.48589 0.26967 1.00000
  Rb14 Rb 0.90825 0.84950 0.04155 1.00000
  Rb15 Rb 0.57267 0.07074 0.92313 1.00000
  Rb16 Rb 0.21738 0.96037 0.32680 1.00000
  Rb17 Rb 0.40854 0.51427 0.23034 1.00000
  Rb18 Rb 0.54952 0.34792 0.56596 1.00000
  Rb19 Rb 0.05677 0.23697 0.21225 1.00000
  Rb20 Rb 0.93253 0.74033 0.40889 1.00000
  Rb21 Rb 0.93927 0.21170 0.80404 1.00000
  Rb22 Rb 0.28302 0.96025 0.82682 1.00000
  Rb23 Rb 0.71698 0.03975 0.17318 1.00000
  Rb24 Rb 0.14197 0.61947 0.54842 1.00000
  Rb25 Rb 0.59194 0.84940 0.54153 1.00000
  Rb26 Rb 0.59146 0.48573 0.76966 1.00000
  Rb27 Rb 0.95041 0.34813 0.06601 1.00000
  Rb28 Rb 0.78262 0.03963 0.67320 1.00000
  Rb29 Rb 0.55775 0.76254 0.28802 1.00000
  Rb30 Rb 0.35763 0.61930 0.04830 1.00000
  Rb31 Rb 0.09126 0.51411 0.73033 1.00000
  Rb32 Rb 0.94323 0.76303 0.78775 1.00000
  Rb33 Rb 0.42733 0.92926 0.07687 1.00000
  Rb34 Rb 0.43194 0.25977 0.09118 1.00000
  Rb35 Rb 0.92705 0.07051 0.42314 1.00000
  Rb36 Rb 0.56806 0.74023 0.90882 1.00000
  Tl1 Tl 0.71343 0.55568 0.62803 1.00000
  Tl2 Tl 0.78650 0.55580 0.12811 1.00000
  Tl3 Tl 0.28657 0.44432 0.37197 1.00000
  Tl4 Tl 0.21350 0.44420 0.87189 1.00000
  Te1 Te 0.57681 0.93512 0.38654 1.00000
  Te2 Te 0.92335 0.93500 0.88662 1.00000
  Te3 Te 0.75391 0.11947 0.53680 1.00000
  Te4 Te 0.42319 0.06488 0.61346 1.00000
  Te5 Te 0.60314 0.46530 0.35290 1.00000
  Te6 Te 0.16569 0.26539 0.33539 1.00000
  Te7 Te 0.17665 0.65561 0.32020 1.00000
  Te8 Te 0.73939 0.59291 0.02199 1.00000
  Te9 Te 0.66595 0.73474 0.16476 1.00000
  Te10 Te 0.30902 0.02461 0.18885 1.00000
  Te11 Te 0.10303 0.53455 0.14715 1.00000
  Te12 Te 0.67631 0.34455 0.17979 1.00000
  Te13 Te 0.89697 0.46545 0.85285 1.00000
  Te14 Te 0.23946 0.40735 0.47810 1.00000
  Te15 Te 0.24609 0.88053 0.46320 1.00000
  Te16 Te 0.82335 0.34439 0.67980 1.00000
  Te17 Te 0.76054 0.59265 0.52190 1.00000
  Te18 Te 0.83431 0.73461 0.66461 1.00000
  Te19 Te 0.69098 0.97539 0.81115 1.00000
  Te20 Te 0.26061 0.40709 0.97801 1.00000
  Te21 Te 0.07665 0.06500 0.11338 1.00000
  Te22 Te 0.25397 0.88038 0.96322 1.00000
  Te23 Te 0.74603 0.11962 0.03678 1.00000
  Te24 Te 0.19063 0.02452 0.68893 1.00000
  Te25 Te 0.32369 0.65545 0.82021 1.00000
  Te26 Te 0.80937 0.97548 0.31107 1.00000
  Te27 Te 0.39686 0.53470 0.64710 1.00000
  Te28 Te 0.33405 0.26526 0.83524 1.00000

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