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KCSN

Alexandria ALEX

Alex-ID: agm005240249 · 空间群: Pbcm (#57)

基础信息

化学式
KCSN
Alex-ID
agm005240249
元素数
4
位点数
16
空间群
Pbcm (#57)
晶系
orthorhombic
体积
503.04
ų
晶胞参数 a
6.4137
Å
晶胞参数 b
7.0695
Å
晶胞参数 c
11.0944
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
KCSN
K
4.00 · 25.0%
C
4.00 · 25.0%
S
4.00 · 25.0%
N
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0411
eV/atom
形成能
-0.6552
eV/atom
校正后总能量
-100.1069
eV
原始总能量
-97.4530
eV

电子结构

间接带隙
3.9797
eV
直接带隙
3.9797
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1598_spg57

分解产物

K2S3 KC2N3 C

计算时间

2023-05-07 03:58:03.989280

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: agm005240249).

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 agm005240249
data_agm005240249
_cell_length_a     6.41368
_cell_length_b     7.06950
_cell_length_c     11.09441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.03742
_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 0.25000 0.75791 0.91607 1.00000
  K2 K 0.25000 0.24209 0.41607 1.00000
  K3 K 0.75000 0.75791 0.58393 1.00000
  K4 K 0.75000 0.24209 0.08393 1.00000
  C1 C 0.25000 0.25460 0.03880 1.00000
  C2 C 0.25000 0.74540 0.53880 1.00000
  C3 C 0.75000 0.25460 0.46120 1.00000
  C4 C 0.75000 0.74540 0.96120 1.00000
  S1 S 0.25000 0.92560 0.63271 1.00000
  S2 S 0.25000 0.07440 0.13271 1.00000
  S3 S 0.75000 0.92560 0.86729 1.00000
  S4 S 0.75000 0.07440 0.36729 1.00000
  N1 N 0.25000 0.38491 0.97148 1.00000
  N2 N 0.25000 0.61509 0.47148 1.00000
  N3 N 0.75000 0.38491 0.52852 1.00000
  N4 N 0.75000 0.61509 0.02852 1.00000
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