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K2NpTiS4

Alexandria ALEX

Alex-ID: agm004852260 · 空间群: Pmn2_1 (#31)

基础信息

化学式
K2NpTiS4
Alex-ID
agm004852260
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
463.50
ų
晶胞参数 a
5.8378
Å
晶胞参数 b
9.3160
Å
晶胞参数 c
8.5224
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
K2NpTiS4
K
4.00 · 25.0%
Np
2.00 · 12.5%
Ti
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2277
eV/atom
形成能
-1.5154
eV/atom
校正后总能量
-103.3467
eV
原始总能量
-98.0390
eV

电子结构

间接带隙
0.0063
eV
直接带隙
0.0537
eV
费米能级态密度
19.3763
总磁矩
10.0017
μB

其他信息

原型 ID

ABC2D4_313_spg31

分解产物

K2(NpS2)3 K5(TiS3)2 K(Ti3S4)3 KNpS2

计算时间

2023-01-30 20:12:35.927747

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: agm004852260).

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 agm004852260
data_agm004852260
_cell_length_a     5.83783
_cell_length_b     9.31604
_cell_length_c     8.52244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.49697
_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 0.43387 0.36727 0.27411 1.00000
  K2 K 0.43387 0.36727 0.72589 1.00000
  K3 K 0.93387 0.63273 0.77411 1.00000
  K4 K 0.93387 0.63273 0.22589 1.00000
  Np1 Np 0.93763 0.10996 0.50000 1.00000
  Np2 Np 0.43763 0.89004 0.00000 1.00000
  Ti1 Ti 0.49783 0.84073 0.50000 1.00000
  Ti2 Ti 0.99783 0.15927 0.00000 1.00000
  S1 S 0.39605 0.16915 0.00000 1.00000
  S2 S 0.89605 0.83085 0.50000 1.00000
  S3 S 0.43793 0.08994 0.50000 1.00000
  S4 S 0.93793 0.91006 0.00000 1.00000
  S5 S 0.43138 0.71681 0.74010 1.00000
  S6 S 0.93138 0.28319 0.24010 1.00000
  S7 S 0.93138 0.28319 0.75990 1.00000
  S8 S 0.43138 0.71681 0.25990 1.00000
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