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Cs2Pr6Ni4S17

Alexandria ALEX

Alex-ID: agm009649282 · 空间群: P4/mnc (#128)

Alexandria Database API

基础信息

化学式
Cs2Pr6Ni4S17
Alex-ID
agm009649282
元素数
4
位点数
58
空间群
P4/mnc (#128)
晶系
tetragonal
体积
1,545.47
ų
晶胞参数 a
10.8262
Å
晶胞参数 b
10.8262
Å
晶胞参数 c
13.1859
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Pr6Ni4S17
Cs
4.00 · 6.9%
Pr
12.00 · 20.7%
Ni
8.00 · 13.8%
S
34.00 · 58.6%

能量与稳定性

凸包上方能量
0.1619
eV/atom
形成能
-1.5684
eV/atom
校正后总能量
-338.4036
eV
原始总能量
-315.8460
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
49.7522
总磁矩
6.4704
μB

其他信息

原型 ID

A2B4C6D17_0_spg128

分解产物

Ni3S4 Cs2Ni3S4 Pr10S19 Cs2S5

计算时间

2024-06-02 01:59:41.991258

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: agm009649282).

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 agm009649282
data_agm009649282
_cell_length_a     10.82616
_cell_length_b     10.82616
_cell_length_c     13.18593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1545.46685
_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 0.50000 0.50000 0.21689 1.00000
  Cs2 Cs 0.00000 0.00000 0.71689 1.00000
  Cs3 Cs 0.50000 0.50000 0.78311 1.00000
  Cs4 Cs 0.00000 0.00000 0.28311 1.00000
  Pr1 Pr 0.00000 0.50000 0.25000 1.00000
  Pr2 Pr 0.50000 0.00000 0.75000 1.00000
  Pr3 Pr 0.50000 0.00000 0.25000 1.00000
  Pr4 Pr 0.00000 0.50000 0.75000 1.00000
  Pr5 Pr 0.62031 0.74231 0.50000 1.00000
  Pr6 Pr 0.37969 0.25769 0.50000 1.00000
  Pr7 Pr 0.87969 0.24231 0.00000 1.00000
  Pr8 Pr 0.12031 0.75769 0.00000 1.00000
  Pr9 Pr 0.74231 0.37969 0.50000 1.00000
  Pr10 Pr 0.25769 0.62031 0.50000 1.00000
  Pr11 Pr 0.24231 0.12031 0.00000 1.00000
  Pr12 Pr 0.75769 0.87969 0.00000 1.00000
  Ni1 Ni 0.93492 0.63984 0.50000 1.00000
  Ni2 Ni 0.06508 0.36016 0.50000 1.00000
  Ni3 Ni 0.56508 0.13984 0.00000 1.00000
  Ni4 Ni 0.43492 0.86016 0.00000 1.00000
  Ni5 Ni 0.63984 0.06508 0.50000 1.00000
  Ni6 Ni 0.36016 0.93492 0.50000 1.00000
  Ni7 Ni 0.13984 0.43492 0.00000 1.00000
  Ni8 Ni 0.86016 0.56508 0.00000 1.00000
  S1 S 0.79796 0.59968 0.37869 1.00000
  S2 S 0.20204 0.40032 0.37869 1.00000
  S3 S 0.70204 0.09968 0.87869 1.00000
  S4 S 0.29796 0.90032 0.87869 1.00000
  S5 S 0.59968 0.20204 0.37869 1.00000
  S6 S 0.40032 0.79796 0.37869 1.00000
  S7 S 0.09968 0.29796 0.87869 1.00000
  S8 S 0.90032 0.70204 0.87869 1.00000
  S9 S 0.20204 0.40032 0.62131 1.00000
  S10 S 0.79796 0.59968 0.62131 1.00000
  S11 S 0.29796 0.90032 0.12131 1.00000
  S12 S 0.70204 0.09968 0.12131 1.00000
  S13 S 0.40032 0.79796 0.62131 1.00000
  S14 S 0.59968 0.20204 0.62131 1.00000
  S15 S 0.90032 0.70204 0.12131 1.00000
  S16 S 0.09968 0.29796 0.12131 1.00000
  S17 S 0.56172 0.79454 0.11961 1.00000
  S18 S 0.43828 0.20546 0.11961 1.00000
  S19 S 0.93828 0.29454 0.61961 1.00000
  S20 S 0.06172 0.70546 0.61961 1.00000
  S21 S 0.79454 0.43828 0.11961 1.00000
  S22 S 0.20546 0.56172 0.11961 1.00000
  S23 S 0.29454 0.06172 0.61961 1.00000
  S24 S 0.70546 0.93828 0.61961 1.00000
  S25 S 0.43828 0.20546 0.88039 1.00000
  S26 S 0.56172 0.79454 0.88039 1.00000
  S27 S 0.06172 0.70546 0.38039 1.00000
  S28 S 0.93828 0.29454 0.38039 1.00000
  S29 S 0.20546 0.56172 0.88039 1.00000
  S30 S 0.79454 0.43828 0.88039 1.00000
  S31 S 0.70546 0.93828 0.38039 1.00000
  S32 S 0.29454 0.06172 0.38039 1.00000
  S33 S 0.50000 0.50000 0.50000 1.00000
  S34 S 0.00000 0.00000 0.00000 1.00000
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