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Cs9TlSe7

Alexandria ALEX

Alex-ID: agm008299151 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Cs9TlSe7
Alex-ID
agm008299151
元素数
3
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
3,007.77
ų
晶胞参数 a
12.3357
Å
晶胞参数 b
9.0981
Å
晶胞参数 c
27.4840
Å
α 角
90.00
°
β 角
102.81
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs9TlSe7
Cs
36.00 · 52.9%
Tl
4.00 · 5.9%
Se
28.00 · 41.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0006
eV/atom
校正后总能量
-206.0718
eV
原始总能量
-206.0718
eV

电子结构

间接带隙
1.3832
eV
直接带隙
1.3998
eV
费米能级态密度
-0.0037
总磁矩
0.8389
μB

其他信息

原型 ID

AB7C9_0_spg14

分解产物

Cs9TlSe7

计算时间

2024-12-24 22:11:47

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: agm008299151).

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 agm008299151
data_agm008299151
_cell_length_a     12.33573
_cell_length_b     9.09814
_cell_length_c     27.48396
_cell_angle_alpha  90.00000
_cell_angle_beta   102.81324
_cell_angle_gamma  90.00000
_cell_volume       3007.77308
_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 0.78855 0.42090 0.29860 1.00000
  Cs2 Cs 0.78855 0.07910 0.79860 1.00000
  Cs3 Cs 0.66262 0.03648 0.06461 1.00000
  Cs4 Cs 0.38624 0.64355 0.04894 1.00000
  Cs5 Cs 0.66262 0.46352 0.56461 1.00000
  Cs6 Cs 0.14843 0.08291 0.04519 1.00000
  Cs7 Cs 0.23943 0.07363 0.78431 1.00000
  Cs8 Cs 0.26832 0.44455 0.91077 1.00000
  Cs9 Cs 0.21145 0.92090 0.20140 1.00000
  Cs10 Cs 0.14843 0.41709 0.54519 1.00000
  Cs11 Cs 0.38624 0.85645 0.54894 1.00000
  Cs12 Cs 0.92116 0.44316 0.92063 1.00000
  Cs13 Cs 0.48834 0.58265 0.22559 1.00000
  Cs14 Cs 0.85157 0.58291 0.45481 1.00000
  Cs15 Cs 0.07884 0.94316 0.57937 1.00000
  Cs16 Cs 0.95728 0.25461 0.16708 1.00000
  Cs17 Cs 0.51166 0.08265 0.27441 1.00000
  Cs18 Cs 0.33738 0.96352 0.93539 1.00000
  Cs19 Cs 0.23943 0.42637 0.28431 1.00000
  Cs20 Cs 0.73168 0.55545 0.08923 1.00000
  Cs21 Cs 0.21145 0.57910 0.70140 1.00000
  Cs22 Cs 0.95728 0.24539 0.66708 1.00000
  Cs23 Cs 0.04272 0.75461 0.33292 1.00000
  Cs24 Cs 0.61376 0.35645 0.95106 1.00000
  Cs25 Cs 0.85157 0.91709 0.95481 1.00000
  Cs26 Cs 0.48834 0.91735 0.72559 1.00000
  Cs27 Cs 0.33738 0.53648 0.43539 1.00000
  Cs28 Cs 0.04272 0.74539 0.83292 1.00000
  Cs29 Cs 0.76057 0.92637 0.21569 1.00000
  Cs30 Cs 0.61376 0.14355 0.45106 1.00000
  Cs31 Cs 0.51166 0.41735 0.77441 1.00000
  Cs32 Cs 0.76057 0.57363 0.71569 1.00000
  Cs33 Cs 0.92116 0.05684 0.42063 1.00000
  Cs34 Cs 0.26832 0.05545 0.41077 1.00000
  Cs35 Cs 0.07884 0.55684 0.07937 1.00000
  Cs36 Cs 0.73168 0.94455 0.58923 1.00000
  Tl1 Tl 0.55323 0.80159 0.87112 1.00000
  Tl2 Tl 0.55323 0.69841 0.37112 1.00000
  Tl3 Tl 0.44677 0.19841 0.12888 1.00000
  Tl4 Tl 0.44677 0.30159 0.62888 1.00000
  Se1 Se 0.93583 0.85657 0.12790 1.00000
  Se2 Se 0.93583 0.64343 0.62790 1.00000
  Se3 Se 0.12289 0.72954 0.96765 1.00000
  Se4 Se 0.06417 0.14343 0.87210 1.00000
  Se5 Se 0.46140 0.90127 0.14746 1.00000
  Se6 Se 0.27479 0.30429 0.16560 1.00000
  Se7 Se 0.65088 0.29976 0.17742 1.00000
  Se8 Se 0.58783 0.75725 0.47095 1.00000
  Se9 Se 0.72521 0.80429 0.33440 1.00000
  Se10 Se 0.02837 0.16510 0.30829 1.00000
  Se11 Se 0.53860 0.40127 0.35254 1.00000
  Se12 Se 0.34912 0.79976 0.32258 1.00000
  Se13 Se 0.46140 0.59873 0.64746 1.00000
  Se14 Se 0.41217 0.25725 0.02905 1.00000
  Se15 Se 0.87711 0.27046 0.03235 1.00000
  Se16 Se 0.34912 0.70024 0.82258 1.00000
  Se17 Se 0.58783 0.74275 0.97095 1.00000
  Se18 Se 0.72521 0.69571 0.83440 1.00000
  Se19 Se 0.97163 0.83490 0.69171 1.00000
  Se20 Se 0.41217 0.24275 0.52905 1.00000
  Se21 Se 0.06417 0.35657 0.37210 1.00000
  Se22 Se 0.87711 0.22954 0.53235 1.00000
  Se23 Se 0.12289 0.77046 0.46765 1.00000
  Se24 Se 0.02837 0.33490 0.80829 1.00000
  Se25 Se 0.65088 0.20024 0.67742 1.00000
  Se26 Se 0.97163 0.66510 0.19171 1.00000
  Se27 Se 0.53860 0.09873 0.85254 1.00000
  Se28 Se 0.27479 0.19571 0.66560 1.00000
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