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CsLu7Se11

Alexandria ALEX

Alex-ID: agm005222147 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
CsLu7Se11
Alex-ID
agm005222147
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
2,200.88
ų
晶胞参数 a
10.6278
Å
晶胞参数 b
10.6278
Å
晶胞参数 c
19.6731
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.92
°

组成

元素组成（原子分数）
组成信息
化学式
CsLu7Se11
Cs
4.00 · 5.3%
Lu
28.00 · 36.8%
Se
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8376
eV/atom
校正后总能量
-423.2574
eV
原始总能量
-423.2574
eV

电子结构

间接带隙
1.7060
eV
直接带隙
1.7107
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C11_3_spg64

分解产物

CsLu7Se11

计算时间

2023-04-19 20:11:39.987496

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: agm005222147).

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 agm005222147
data_agm005222147
_cell_length_a     10.62785
_cell_length_b     10.62785
_cell_length_c     19.67308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.92465
_cell_volume       2200.87555
_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 0.08625 0.08625 0.59730 1.00000
  Cs2 Cs 0.91375 0.91375 0.40270 1.00000
  Cs3 Cs 0.41375 0.41375 0.09730 1.00000
  Cs4 Cs 0.58625 0.58625 0.90270 1.00000
  Lu1 Lu 0.40540 0.40540 0.67498 1.00000
  Lu2 Lu 0.59460 0.59460 0.32502 1.00000
  Lu3 Lu 0.09460 0.09460 0.17498 1.00000
  Lu4 Lu 0.90540 0.90540 0.82502 1.00000
  Lu5 Lu 0.30119 0.04729 0.82830 1.00000
  Lu6 Lu 0.95271 0.69881 0.17170 1.00000
  Lu7 Lu 0.45271 0.19881 0.32830 1.00000
  Lu8 Lu 0.80119 0.54729 0.67170 1.00000
  Lu9 Lu 0.69881 0.95271 0.17170 1.00000
  Lu10 Lu 0.04729 0.30119 0.82830 1.00000
  Lu11 Lu 0.54729 0.80119 0.67170 1.00000
  Lu12 Lu 0.19881 0.45271 0.32830 1.00000
  Lu13 Lu 0.62437 0.37563 0.50000 1.00000
  Lu14 Lu 0.12437 0.87563 0.00000 1.00000
  Lu15 Lu 0.37563 0.62437 0.50000 1.00000
  Lu16 Lu 0.87563 0.12437 0.00000 1.00000
  Lu17 Lu 0.67153 0.16490 0.65963 1.00000
  Lu18 Lu 0.83510 0.32847 0.34037 1.00000
  Lu19 Lu 0.33510 0.82847 0.15963 1.00000
  Lu20 Lu 0.17153 0.66490 0.84037 1.00000
  Lu21 Lu 0.32847 0.83510 0.34037 1.00000
  Lu22 Lu 0.16490 0.67153 0.65963 1.00000
  Lu23 Lu 0.66490 0.17153 0.84037 1.00000
  Lu24 Lu 0.82847 0.33510 0.15963 1.00000
  Lu25 Lu 0.50000 0.00000 0.50000 1.00000
  Lu26 Lu 0.00000 0.50000 0.50000 1.00000
  Lu27 Lu 0.50000 0.00000 0.00000 1.00000
  Lu28 Lu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.46143 0.21227 0.58195 1.00000
  Se2 Se 0.78773 0.53857 0.41805 1.00000
  Se3 Se 0.28773 0.03857 0.08195 1.00000
  Se4 Se 0.96143 0.71227 0.91805 1.00000
  Se5 Se 0.53857 0.78773 0.41805 1.00000
  Se6 Se 0.21227 0.46143 0.58195 1.00000
  Se7 Se 0.71227 0.96143 0.91805 1.00000
  Se8 Se 0.03857 0.28773 0.08195 1.00000
  Se9 Se 0.62720 0.36918 0.74621 1.00000
  Se10 Se 0.63082 0.37280 0.25379 1.00000
  Se11 Se 0.13082 0.87280 0.24621 1.00000
  Se12 Se 0.12720 0.86918 0.75379 1.00000
  Se13 Se 0.37280 0.63082 0.25379 1.00000
  Se14 Se 0.36918 0.62720 0.74621 1.00000
  Se15 Se 0.86918 0.12720 0.75379 1.00000
  Se16 Se 0.87280 0.13082 0.24621 1.00000
  Se17 Se 0.34015 0.83088 0.58259 1.00000
  Se18 Se 0.16912 0.65985 0.41741 1.00000
  Se19 Se 0.66912 0.15985 0.08259 1.00000
  Se20 Se 0.84015 0.33088 0.91741 1.00000
  Se21 Se 0.65985 0.16912 0.41741 1.00000
  Se22 Se 0.83088 0.34015 0.58259 1.00000
  Se23 Se 0.33088 0.84015 0.91741 1.00000
  Se24 Se 0.15985 0.66912 0.08259 1.00000
  Se25 Se 0.70079 0.95721 0.58319 1.00000
  Se26 Se 0.04279 0.29921 0.41681 1.00000
  Se27 Se 0.54279 0.79921 0.08319 1.00000
  Se28 Se 0.20079 0.45721 0.91681 1.00000
  Se29 Se 0.29921 0.04279 0.41681 1.00000
  Se30 Se 0.95721 0.70079 0.58319 1.00000
  Se31 Se 0.45721 0.20079 0.91681 1.00000
  Se32 Se 0.79921 0.54279 0.08319 1.00000
  Se33 Se 0.23926 0.23926 0.74765 1.00000
  Se34 Se 0.76074 0.76074 0.25235 1.00000
  Se35 Se 0.26074 0.26074 0.24765 1.00000
  Se36 Se 0.73926 0.73926 0.75235 1.00000
  Se37 Se 0.07530 0.07530 0.91032 1.00000
  Se38 Se 0.92470 0.92470 0.08968 1.00000
  Se39 Se 0.42470 0.42470 0.41032 1.00000
  Se40 Se 0.57530 0.57530 0.58968 1.00000
  Se41 Se 0.51004 0.01004 0.75000 1.00000
  Se42 Se 0.98996 0.48996 0.25000 1.00000
  Se43 Se 0.48996 0.98996 0.25000 1.00000
  Se44 Se 0.01004 0.51004 0.75000 1.00000
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