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K2NpAlS5

Alexandria ALEX

Alex-ID: agm005159901 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2NpAlS5
Alex-ID
agm005159901
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
506.55
ų
晶胞参数 a
3.9693
Å
晶胞参数 b
9.3227
Å
晶胞参数 c
14.0098
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.29
°

组成

元素组成(原子分数)
组成信息
化学式
K2NpAlS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0871
eV/atom
形成能
-1.5461
eV/atom
校正后总能量
-106.8848
eV
原始总能量
-100.2502
eV

电子结构

间接带隙
0.0295
eV
直接带隙
0.0331
eV
费米能级态密度
10.2741
总磁矩
4.0046
μB

其他信息

原型 ID

ABC2D5_78_spg36

分解产物

K2NpS3 NpS3 KAlS2

计算时间

2023-01-06 14:16:20.881397

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: agm005159901).

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 agm005159901
data_agm005159901
_cell_length_a     3.96930
_cell_length_b     9.32275
_cell_length_c     14.00980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.29134
_cell_volume       506.54658
_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 0.87472 0.74944 0.82477 1.00000
  K2 K 0.10304 0.20608 0.67572 1.00000
  K3 K 0.12528 0.25056 0.32477 1.00000
  K4 K 0.89696 0.79392 0.17572 1.00000
  Np1 Np 0.79200 0.58400 0.52894 1.00000
  Np2 Np 0.20800 0.41600 0.02894 1.00000
  Al1 Al 0.56767 0.13534 0.92355 1.00000
  Al2 Al 0.43233 0.86466 0.42355 1.00000
  S1 S 0.34067 0.68135 0.00859 1.00000
  S2 S 0.69391 0.38783 0.89877 1.00000
  S3 S 0.50536 0.01072 0.79412 1.00000
  S4 S 0.29230 0.58460 0.65035 1.00000
  S5 S 0.94140 0.88281 0.51915 1.00000
  S6 S 0.65933 0.31865 0.50859 1.00000
  S7 S 0.30609 0.61217 0.39877 1.00000
  S8 S 0.49464 0.98928 0.29412 1.00000
  S9 S 0.70770 0.41540 0.15035 1.00000
  S10 S 0.05860 0.11719 0.01915 1.00000
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