导航

HEAS Data Platform · 材料科学计算数据库

CsTm7Te11

Alexandria ALEX

Alex-ID: agm008296669 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
CsTm7Te11
Alex-ID
agm008296669
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
2,752.30
ų
晶胞参数 a
11.4579
Å
晶胞参数 b
11.4579
Å
晶胞参数 c
21.1813
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.20
°

组成

元素组成（原子分数）
组成信息
化学式
CsTm7Te11
Cs
4.00 · 5.3%
Tm
28.00 · 36.8%
Te
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-1.3794
eV/atom
校正后总能量
-371.6989
eV
原始总能量
-371.6989
eV

电子结构

间接带隙
0.9666
eV
直接带隙
0.9666
eV
费米能级态密度
-0.0781
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C11_3_spg64

分解产物

CsTm5Te8 Tm2Te3

计算时间

2025-01-08 19:02:07

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: agm008296669).

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 agm008296669
data_agm008296669
_cell_length_a     11.45787
_cell_length_b     11.45787
_cell_length_c     21.18135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.20292
_cell_volume       2752.29644
_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 0.08303 0.08303 0.10210 1.00000
  Cs2 Cs 0.91697 0.91697 0.89790 1.00000
  Cs3 Cs 0.41697 0.41697 0.60210 1.00000
  Cs4 Cs 0.58303 0.58303 0.39790 1.00000
  Tm1 Tm 0.40833 0.40833 0.17325 1.00000
  Tm2 Tm 0.59167 0.59167 0.82675 1.00000
  Tm3 Tm 0.09167 0.09167 0.67325 1.00000
  Tm4 Tm 0.90833 0.90833 0.32675 1.00000
  Tm5 Tm 0.04719 0.29973 0.33071 1.00000
  Tm6 Tm 0.70027 0.95281 0.66929 1.00000
  Tm7 Tm 0.20027 0.45281 0.83071 1.00000
  Tm8 Tm 0.54719 0.79973 0.16929 1.00000
  Tm9 Tm 0.95281 0.70027 0.66929 1.00000
  Tm10 Tm 0.29973 0.04719 0.33071 1.00000
  Tm11 Tm 0.79973 0.54719 0.16929 1.00000
  Tm12 Tm 0.45281 0.20027 0.83071 1.00000
  Tm13 Tm 0.37331 0.62669 0.00000 1.00000
  Tm14 Tm 0.87331 0.12669 0.50000 1.00000
  Tm15 Tm 0.62669 0.37331 0.00000 1.00000
  Tm16 Tm 0.12669 0.87331 0.50000 1.00000
  Tm17 Tm 0.16499 0.66644 0.16076 1.00000
  Tm18 Tm 0.33356 0.83501 0.83924 1.00000
  Tm19 Tm 0.83356 0.33501 0.66076 1.00000
  Tm20 Tm 0.66499 0.16644 0.33924 1.00000
  Tm21 Tm 0.83501 0.33356 0.83924 1.00000
  Tm22 Tm 0.66644 0.16499 0.16076 1.00000
  Tm23 Tm 0.16644 0.66499 0.33924 1.00000
  Tm24 Tm 0.33501 0.83356 0.66076 1.00000
  Tm25 Tm 0.00000 0.50000 0.00000 1.00000
  Tm26 Tm 0.50000 0.00000 0.00000 1.00000
  Tm27 Tm 0.00000 0.50000 0.50000 1.00000
  Tm28 Tm 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.21096 0.45599 0.08147 1.00000
  Te2 Te 0.54401 0.78904 0.91853 1.00000
  Te3 Te 0.04401 0.28904 0.58147 1.00000
  Te4 Te 0.71096 0.95599 0.41853 1.00000
  Te5 Te 0.78904 0.54401 0.91853 1.00000
  Te6 Te 0.45599 0.21096 0.08147 1.00000
  Te7 Te 0.95599 0.71096 0.41853 1.00000
  Te8 Te 0.28904 0.04401 0.58147 1.00000
  Te9 Te 0.37104 0.62708 0.24793 1.00000
  Te10 Te 0.37292 0.62896 0.75207 1.00000
  Te11 Te 0.87292 0.12896 0.74793 1.00000
  Te12 Te 0.87104 0.12708 0.25207 1.00000
  Te13 Te 0.62896 0.37292 0.75207 1.00000
  Te14 Te 0.62708 0.37104 0.24793 1.00000
  Te15 Te 0.12708 0.87104 0.25207 1.00000
  Te16 Te 0.12896 0.87292 0.74793 1.00000
  Te17 Te 0.83376 0.33620 0.08312 1.00000
  Te18 Te 0.66380 0.16624 0.91688 1.00000
  Te19 Te 0.16380 0.66624 0.58312 1.00000
  Te20 Te 0.33376 0.83620 0.41688 1.00000
  Te21 Te 0.16624 0.66380 0.91688 1.00000
  Te22 Te 0.33620 0.83376 0.08312 1.00000
  Te23 Te 0.83620 0.33376 0.41688 1.00000
  Te24 Te 0.66624 0.16380 0.58312 1.00000
  Te25 Te 0.95835 0.70596 0.08221 1.00000
  Te26 Te 0.29404 0.04165 0.91779 1.00000
  Te27 Te 0.79404 0.54165 0.58221 1.00000
  Te28 Te 0.45835 0.20596 0.41779 1.00000
  Te29 Te 0.04165 0.29404 0.91779 1.00000
  Te30 Te 0.70596 0.95835 0.08221 1.00000
  Te31 Te 0.20596 0.45835 0.41779 1.00000
  Te32 Te 0.54165 0.79404 0.58221 1.00000
  Te33 Te 0.24140 0.24140 0.24815 1.00000
  Te34 Te 0.75860 0.75860 0.75185 1.00000
  Te35 Te 0.25860 0.25860 0.74815 1.00000
  Te36 Te 0.74140 0.74140 0.25185 1.00000
  Te37 Te 0.07814 0.07814 0.41275 1.00000
  Te38 Te 0.92186 0.92186 0.58725 1.00000
  Te39 Te 0.42186 0.42186 0.91275 1.00000
  Te40 Te 0.57814 0.57814 0.08725 1.00000
  Te41 Te 0.00557 0.50557 0.25000 1.00000
  Te42 Te 0.49443 0.99443 0.75000 1.00000
  Te43 Te 0.99443 0.49443 0.75000 1.00000
  Te44 Te 0.50557 0.00557 0.25000 1.00000
获取直接链接