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CsTb7Te11

Alexandria ALEX

Alex-ID: agm008296533 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
CsTb7Te11
Alex-ID
agm008296533
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
2,880.74
ų
晶胞参数 a
11.6213
Å
晶胞参数 b
11.6213
Å
晶胞参数 c
21.5435
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.07
°

组成

元素组成（原子分数）
组成信息
化学式
CsTb7Te11
Cs
4.00 · 5.3%
Tb
28.00 · 36.8%
Te
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0073
eV/atom
形成能
-1.4166
eV/atom
校正后总能量
-379.0248
eV
原始总能量
-379.0248
eV

电子结构

间接带隙
0.9207
eV
直接带隙
0.9294
eV
费米能级态密度
-0.1106
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C11_3_spg64

分解产物

CsTb3Te5 Tb2Te3

计算时间

2025-01-22 04:21:31

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: agm008296533).

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 agm008296533
data_agm008296533
_cell_length_a     11.62130
_cell_length_b     11.62130
_cell_length_c     21.54348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.06922
_cell_volume       2880.73983
_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
  Cs1 Cs 0.08275 0.08275 0.10516 1.00000
  Cs2 Cs 0.91725 0.91725 0.89484 1.00000
  Cs3 Cs 0.41725 0.41725 0.60516 1.00000
  Cs4 Cs 0.58275 0.58275 0.39484 1.00000
  Tb1 Tb 0.40812 0.40812 0.17310 1.00000
  Tb2 Tb 0.59188 0.59188 0.82690 1.00000
  Tb3 Tb 0.09188 0.09188 0.67310 1.00000
  Tb4 Tb 0.90812 0.90812 0.32690 1.00000
  Tb5 Tb 0.04704 0.29971 0.33054 1.00000
  Tb6 Tb 0.70029 0.95296 0.66946 1.00000
  Tb7 Tb 0.20029 0.45296 0.83054 1.00000
  Tb8 Tb 0.54704 0.79971 0.16946 1.00000
  Tb9 Tb 0.95296 0.70029 0.66946 1.00000
  Tb10 Tb 0.29971 0.04704 0.33054 1.00000
  Tb11 Tb 0.79971 0.54704 0.16946 1.00000
  Tb12 Tb 0.45296 0.20029 0.83054 1.00000
  Tb13 Tb 0.37382 0.62618 0.00000 1.00000
  Tb14 Tb 0.87382 0.12618 0.50000 1.00000
  Tb15 Tb 0.62618 0.37382 0.00000 1.00000
  Tb16 Tb 0.12618 0.87382 0.50000 1.00000
  Tb17 Tb 0.16468 0.66760 0.16028 1.00000
  Tb18 Tb 0.33240 0.83532 0.83972 1.00000
  Tb19 Tb 0.83240 0.33532 0.66028 1.00000
  Tb20 Tb 0.66468 0.16760 0.33972 1.00000
  Tb21 Tb 0.83532 0.33240 0.83972 1.00000
  Tb22 Tb 0.66760 0.16468 0.16028 1.00000
  Tb23 Tb 0.16760 0.66468 0.33972 1.00000
  Tb24 Tb 0.33532 0.83240 0.66028 1.00000
  Tb25 Tb 0.00000 0.50000 0.00000 1.00000
  Tb26 Tb 0.50000 0.00000 0.00000 1.00000
  Tb27 Tb 0.00000 0.50000 0.50000 1.00000
  Tb28 Tb 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.21068 0.45623 0.08158 1.00000
  Te2 Te 0.54377 0.78932 0.91842 1.00000
  Te3 Te 0.04377 0.28932 0.58158 1.00000
  Te4 Te 0.71068 0.95623 0.41842 1.00000
  Te5 Te 0.78932 0.54377 0.91842 1.00000
  Te6 Te 0.45623 0.21068 0.08158 1.00000
  Te7 Te 0.95623 0.71068 0.41842 1.00000
  Te8 Te 0.28932 0.04377 0.58158 1.00000
  Te9 Te 0.37069 0.62690 0.24768 1.00000
  Te10 Te 0.37310 0.62931 0.75232 1.00000
  Te11 Te 0.87310 0.12931 0.74768 1.00000
  Te12 Te 0.87069 0.12690 0.25232 1.00000
  Te13 Te 0.62931 0.37310 0.75232 1.00000
  Te14 Te 0.62690 0.37069 0.24768 1.00000
  Te15 Te 0.12690 0.87069 0.25232 1.00000
  Te16 Te 0.12931 0.87310 0.74768 1.00000
  Te17 Te 0.83376 0.33604 0.08282 1.00000
  Te18 Te 0.66396 0.16624 0.91718 1.00000
  Te19 Te 0.16396 0.66624 0.58282 1.00000
  Te20 Te 0.33376 0.83604 0.41718 1.00000
  Te21 Te 0.16624 0.66396 0.91718 1.00000
  Te22 Te 0.33604 0.83376 0.08282 1.00000
  Te23 Te 0.83604 0.33376 0.41718 1.00000
  Te24 Te 0.66624 0.16396 0.58282 1.00000
  Te25 Te 0.95731 0.70581 0.08221 1.00000
  Te26 Te 0.29419 0.04269 0.91779 1.00000
  Te27 Te 0.79419 0.54269 0.58221 1.00000
  Te28 Te 0.45731 0.20581 0.41779 1.00000
  Te29 Te 0.04269 0.29419 0.91779 1.00000
  Te30 Te 0.70581 0.95731 0.08221 1.00000
  Te31 Te 0.20581 0.45731 0.41779 1.00000
  Te32 Te 0.54269 0.79419 0.58221 1.00000
  Te33 Te 0.24081 0.24081 0.24757 1.00000
  Te34 Te 0.75919 0.75919 0.75243 1.00000
  Te35 Te 0.25919 0.25919 0.74757 1.00000
  Te36 Te 0.74081 0.74081 0.25243 1.00000
  Te37 Te 0.07857 0.07857 0.41280 1.00000
  Te38 Te 0.92143 0.92143 0.58720 1.00000
  Te39 Te 0.42143 0.42143 0.91280 1.00000
  Te40 Te 0.57857 0.57857 0.08720 1.00000
  Te41 Te 0.00636 0.50636 0.25000 1.00000
  Te42 Te 0.49364 0.99364 0.75000 1.00000
  Te43 Te 0.99364 0.49364 0.75000 1.00000
  Te44 Te 0.50636 0.00636 0.25000 1.00000
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