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K4Ce3NpS8

Alexandria ALEX

Alex-ID: agm004729520 · 空间群: R-3m (#166)

基础信息

化学式
K4Ce3NpS8
Alex-ID
agm004729520
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
448.36
ų
晶胞参数 a
8.3895
Å
晶胞参数 b
8.8073
Å
晶胞参数 c
8.3898
Å
α 角
118.45
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4Ce3NpS8
K
4.00 · 25.0%
Ce
3.00 · 18.8%
Np
1.00 · 6.3%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-2.0131
eV/atom
校正后总能量
-100.3805
eV
原始总能量
-95.0728
eV

电子结构

间接带隙
0.0753
eV
直接带隙
0.0788
eV
费米能级态密度
21.5164
总磁矩
-1.4980
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

KNpS2 KCeS2

计算时间

2023-02-05 14:19:57.618403

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: agm004729520).

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 agm004729520
data_agm004729520
_cell_length_a     8.38950
_cell_length_b     8.80730
_cell_length_c     8.38980
_cell_angle_alpha  118.44653
_cell_angle_beta   119.99879
_cell_angle_gamma  90.00000
_cell_volume       448.36449
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23316 0.70420 0.97104 1.00000
  S2 S 0.23320 0.70420 0.46639 1.00000
  S3 S 0.26433 0.29308 0.52865 1.00000
  S4 S 0.73788 0.70420 0.97104 1.00000
  S5 S 0.26212 0.29580 0.02896 1.00000
  S6 S 0.73567 0.70692 0.47135 1.00000
  S7 S 0.76680 0.29580 0.53361 1.00000
  S8 S 0.76684 0.29580 0.02896 1.00000
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