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CsPrSc6CCl18

Alexandria ALEX

Alex-ID: agm011074992 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
CsPrSc6CCl18
Alex-ID
agm011074992
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,513.35
ų
晶胞参数 a
9.7737
Å
晶胞参数 b
9.7737
Å
晶胞参数 c
18.2934
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsPrSc6CCl18
Cs
2.00 · 3.7%
Pr
2.00 · 3.7%
Sc
12.00 · 22.2%
C
2.00 · 3.7%
Cl
36.00 · 66.7%

能量与稳定性

凸包上方能量
0.0274
eV/atom
形成能
-2.4126
eV/atom
校正后总能量
-281.1277
eV
原始总能量
-281.1277
eV

电子结构

间接带隙
2.4252
eV
直接带隙
2.4418
eV
费米能级态密度
0.0000
总磁矩
0.3157
μB

其他信息

原型 ID

ABCD6E18_1_spg163

分解产物

CsPr2Cl7 Sc2CCl2 Cs3Sc2Cl9 ScCl3

计算时间

2024-11-01 18:54:05.800983

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: agm011074992).

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 agm011074992
data_agm011074992
_cell_length_a     9.77367
_cell_length_b     9.77367
_cell_length_c     18.29336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1513.34994
_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 0.33333 0.66667 0.75000 1.00000
  Cs2 Cs 0.66667 0.33333 0.25000 1.00000
  Pr1 Pr 0.66667 0.33333 0.75000 1.00000
  Pr2 Pr 0.33333 0.66667 0.25000 1.00000
  Sc1 Sc 0.82403 0.04590 0.57619 1.00000
  Sc2 Sc 0.17597 0.95410 0.42381 1.00000
  Sc3 Sc 0.95410 0.77813 0.57619 1.00000
  Sc4 Sc 0.82403 0.77813 0.92381 1.00000
  Sc5 Sc 0.04590 0.22187 0.42381 1.00000
  Sc6 Sc 0.17597 0.22187 0.07619 1.00000
  Sc7 Sc 0.22187 0.17597 0.57619 1.00000
  Sc8 Sc 0.95410 0.17597 0.92381 1.00000
  Sc9 Sc 0.77813 0.82403 0.42381 1.00000
  Sc10 Sc 0.04590 0.82403 0.07619 1.00000
  Sc11 Sc 0.22187 0.04590 0.92381 1.00000
  Sc12 Sc 0.77813 0.95410 0.07619 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.27132 0.40873 0.50111 1.00000
  Cl2 Cl 0.72868 0.59127 0.49889 1.00000
  Cl3 Cl 0.59127 0.86259 0.50111 1.00000
  Cl4 Cl 0.27132 0.86259 0.99889 1.00000
  Cl5 Cl 0.40873 0.13741 0.49889 1.00000
  Cl6 Cl 0.72868 0.13741 0.00111 1.00000
  Cl7 Cl 0.13741 0.72868 0.50111 1.00000
  Cl8 Cl 0.59127 0.72868 0.99889 1.00000
  Cl9 Cl 0.86259 0.27132 0.49889 1.00000
  Cl10 Cl 0.40873 0.27132 0.00111 1.00000
  Cl11 Cl 0.13741 0.40873 0.99889 1.00000
  Cl12 Cl 0.86259 0.59127 0.00111 1.00000
  Cl13 Cl 0.04648 0.22862 0.65674 1.00000
  Cl14 Cl 0.95352 0.77138 0.34326 1.00000
  Cl15 Cl 0.77138 0.81786 0.65674 1.00000
  Cl16 Cl 0.04648 0.81786 0.84326 1.00000
  Cl17 Cl 0.22862 0.18214 0.34326 1.00000
  Cl18 Cl 0.95352 0.18214 0.15674 1.00000
  Cl19 Cl 0.18214 0.95352 0.65674 1.00000
  Cl20 Cl 0.77138 0.95352 0.84326 1.00000
  Cl21 Cl 0.81786 0.04648 0.34326 1.00000
  Cl22 Cl 0.22862 0.04648 0.15674 1.00000
  Cl23 Cl 0.18214 0.22862 0.84326 1.00000
  Cl24 Cl 0.81786 0.77138 0.15674 1.00000
  Cl25 Cl 0.63453 0.08490 0.66245 1.00000
  Cl26 Cl 0.36547 0.91510 0.33755 1.00000
  Cl27 Cl 0.91510 0.54963 0.66245 1.00000
  Cl28 Cl 0.63453 0.54963 0.83755 1.00000
  Cl29 Cl 0.08490 0.45037 0.33755 1.00000
  Cl30 Cl 0.36547 0.45037 0.16245 1.00000
  Cl31 Cl 0.45037 0.36547 0.66245 1.00000
  Cl32 Cl 0.91510 0.36547 0.83755 1.00000
  Cl33 Cl 0.54963 0.63453 0.33755 1.00000
  Cl34 Cl 0.08490 0.63453 0.16245 1.00000
  Cl35 Cl 0.45037 0.08490 0.83755 1.00000
  Cl36 Cl 0.54963 0.91510 0.16245 1.00000
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