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CsEr7Te11

Alexandria ALEX

Alex-ID: agm008296635 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
CsEr7Te11
Alex-ID
agm008296635
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
2,783.35
ų
晶胞参数 a
11.4984
Å
晶胞参数 b
11.4984
Å
晶胞参数 c
21.2681
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.17
°

组成

元素组成（原子分数）
组成信息
化学式
CsEr7Te11
Cs
4.00 · 5.3%
Er
28.00 · 36.8%
Te
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-1.3928
eV/atom
校正后总能量
-375.2705
eV
原始总能量
-375.2705
eV

电子结构

间接带隙
0.9553
eV
直接带隙
0.9553
eV
费米能级态密度
-0.0949
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C11_3_spg64

分解产物

CsEr3Te5 Er2Te3

计算时间

2025-01-08 03:48:42

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: agm008296635).

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 agm008296635
data_agm008296635
_cell_length_a     11.49838
_cell_length_b     11.49838
_cell_length_c     21.26806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.17216
_cell_volume       2783.35433
_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 0.08323 0.08323 0.10248 1.00000
  Cs2 Cs 0.91677 0.91677 0.89752 1.00000
  Cs3 Cs 0.41677 0.41677 0.60248 1.00000
  Cs4 Cs 0.58323 0.58323 0.39752 1.00000
  Er1 Er 0.40832 0.40832 0.17329 1.00000
  Er2 Er 0.59168 0.59168 0.82671 1.00000
  Er3 Er 0.09168 0.09168 0.67329 1.00000
  Er4 Er 0.90832 0.90832 0.32671 1.00000
  Er5 Er 0.04725 0.29973 0.33066 1.00000
  Er6 Er 0.70027 0.95275 0.66934 1.00000
  Er7 Er 0.20027 0.45275 0.83066 1.00000
  Er8 Er 0.54725 0.79973 0.16934 1.00000
  Er9 Er 0.95275 0.70027 0.66934 1.00000
  Er10 Er 0.29973 0.04725 0.33066 1.00000
  Er11 Er 0.79973 0.54725 0.16934 1.00000
  Er12 Er 0.45275 0.20027 0.83066 1.00000
  Er13 Er 0.37341 0.62659 0.00000 1.00000
  Er14 Er 0.87341 0.12659 0.50000 1.00000
  Er15 Er 0.62659 0.37341 0.00000 1.00000
  Er16 Er 0.12659 0.87341 0.50000 1.00000
  Er17 Er 0.16498 0.66668 0.16063 1.00000
  Er18 Er 0.33332 0.83502 0.83937 1.00000
  Er19 Er 0.83332 0.33502 0.66063 1.00000
  Er20 Er 0.66498 0.16668 0.33937 1.00000
  Er21 Er 0.83502 0.33332 0.83937 1.00000
  Er22 Er 0.66668 0.16498 0.16063 1.00000
  Er23 Er 0.16668 0.66498 0.33937 1.00000
  Er24 Er 0.33502 0.83332 0.66063 1.00000
  Er25 Er 0.00000 0.50000 0.00000 1.00000
  Er26 Er 0.50000 0.00000 0.00000 1.00000
  Er27 Er 0.00000 0.50000 0.50000 1.00000
  Er28 Er 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.21091 0.45602 0.08149 1.00000
  Te2 Te 0.54398 0.78909 0.91851 1.00000
  Te3 Te 0.04398 0.28909 0.58149 1.00000
  Te4 Te 0.71091 0.95602 0.41851 1.00000
  Te5 Te 0.78909 0.54398 0.91851 1.00000
  Te6 Te 0.45602 0.21091 0.08149 1.00000
  Te7 Te 0.95602 0.71091 0.41851 1.00000
  Te8 Te 0.28909 0.04398 0.58149 1.00000
  Te9 Te 0.37099 0.62704 0.24793 1.00000
  Te10 Te 0.37296 0.62901 0.75207 1.00000
  Te11 Te 0.87296 0.12901 0.74793 1.00000
  Te12 Te 0.87099 0.12704 0.25207 1.00000
  Te13 Te 0.62901 0.37296 0.75207 1.00000
  Te14 Te 0.62704 0.37099 0.24793 1.00000
  Te15 Te 0.12704 0.87099 0.25207 1.00000
  Te16 Te 0.12901 0.87296 0.74793 1.00000
  Te17 Te 0.83377 0.33620 0.08307 1.00000
  Te18 Te 0.66380 0.16623 0.91693 1.00000
  Te19 Te 0.16380 0.66623 0.58307 1.00000
  Te20 Te 0.33377 0.83620 0.41693 1.00000
  Te21 Te 0.16623 0.66380 0.91693 1.00000
  Te22 Te 0.33620 0.83377 0.08307 1.00000
  Te23 Te 0.83620 0.33377 0.41693 1.00000
  Te24 Te 0.66623 0.16380 0.58307 1.00000
  Te25 Te 0.95817 0.70597 0.08222 1.00000
  Te26 Te 0.29403 0.04183 0.91778 1.00000
  Te27 Te 0.79403 0.54183 0.58222 1.00000
  Te28 Te 0.45817 0.20597 0.41778 1.00000
  Te29 Te 0.04183 0.29403 0.91778 1.00000
  Te30 Te 0.70597 0.95817 0.08222 1.00000
  Te31 Te 0.20597 0.45817 0.41778 1.00000
  Te32 Te 0.54183 0.79403 0.58222 1.00000
  Te33 Te 0.24119 0.24119 0.24793 1.00000
  Te34 Te 0.75881 0.75881 0.75207 1.00000
  Te35 Te 0.25881 0.25881 0.74793 1.00000
  Te36 Te 0.74119 0.74119 0.25207 1.00000
  Te37 Te 0.07827 0.07827 0.41276 1.00000
  Te38 Te 0.92173 0.92173 0.58724 1.00000
  Te39 Te 0.42173 0.42173 0.91276 1.00000
  Te40 Te 0.57827 0.57827 0.08724 1.00000
  Te41 Te 0.00577 0.50577 0.25000 1.00000
  Te42 Te 0.49423 0.99423 0.75000 1.00000
  Te43 Te 0.99423 0.49423 0.75000 1.00000
  Te44 Te 0.50577 0.00577 0.25000 1.00000
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