KNpCO3F2

Alexandria ALEX

Alex-ID: agm010870022 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

KNpCO3F2

Alex-ID

agm010870022

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

508.81

Å³

晶胞参数 a

6.6315

晶胞参数 b

7.4671

晶胞参数 c

10.2752

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

KNpCO3F2

4.00 · 12.5%

12.00 · 37.5%

8.00 · 25.0%

能量与稳定性

凸包上方能量

0.1293

eV/atom

形成能

-2.7743

eV/atom

校正后总能量

-252.7065

原始总能量

-244.2790

电子结构

间接带隙

0.2626

直接带隙

0.2971

费米能级态密度

12.0275

总磁矩

16.0000

μB

其他信息

原型 ID

ABCD2E3_3_spg62

分解产物

K4NpC3O11 K2NpF6 NpO2 CO2 C

计算时间

2024-05-28 14:16:29.518966

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: agm010870022).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010870022
data_agm010870022
_cell_length_a     6.63147
_cell_length_b     7.46713
_cell_length_c     10.27518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.80714
_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 0.14853 0.25000 0.20966 1.00000
  K2 K 0.64853 0.25000 0.29034 1.00000
  K3 K 0.85147 0.75000 0.79034 1.00000
  K4 K 0.35147 0.75000 0.70966 1.00000
  Np1 Np 0.49814 0.75000 0.08266 1.00000
  Np2 Np 0.99814 0.75000 0.41734 1.00000
  Np3 Np 0.00186 0.25000 0.58266 1.00000
  Np4 Np 0.50186 0.25000 0.91734 1.00000
  C1 C 0.54594 0.75000 0.42622 1.00000
  C2 C 0.95406 0.25000 0.92622 1.00000
  C3 C 0.04594 0.75000 0.07378 1.00000
  C4 C 0.45406 0.25000 0.57378 1.00000
  O1 O 0.16360 0.75000 0.97293 1.00000
  O2 O 0.14717 0.25000 0.93788 1.00000
  O3 O 0.64717 0.25000 0.56212 1.00000
  O4 O 0.35283 0.75000 0.43788 1.00000
  O5 O 0.33640 0.25000 0.47293 1.00000
  O6 O 0.36715 0.25000 0.68890 1.00000
  O7 O 0.85283 0.75000 0.06212 1.00000
  O8 O 0.86715 0.25000 0.81110 1.00000
  O9 O 0.13285 0.75000 0.18890 1.00000
  O10 O 0.83640 0.25000 0.02707 1.00000
  O11 O 0.66360 0.75000 0.52707 1.00000
  O12 O 0.63285 0.75000 0.31110 1.00000
  F1 F 0.04743 0.93910 0.61654 1.00000
  F2 F 0.54743 0.56090 0.88346 1.00000
  F3 F 0.04743 0.56090 0.61654 1.00000
  F4 F 0.45257 0.43910 0.11654 1.00000
  F5 F 0.54743 0.93910 0.88346 1.00000
  F6 F 0.95257 0.43910 0.38346 1.00000
  F7 F 0.45257 0.06090 0.11654 1.00000
  F8 F 0.95257 0.06090 0.38346 1.00000

获取直接链接