K2Pt(NO2)4

Alexandria ALEX

Alex-ID: agm005273347 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Pt(NO2)4

Alex-ID

agm005273347

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

980.51

Å³

晶胞参数 a

12.9918

晶胞参数 b

7.8401

晶胞参数 c

9.6939

α 角

83.23

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

K2Pt(NO2)4

8.00 · 13.3%

4.00 · 6.7%

16.00 · 26.7%

32.00 · 53.3%

能量与稳定性

凸包上方能量

0.0468

eV/atom

形成能

-1.1754

eV/atom

校正后总能量

-389.5958

原始总能量

-367.1225

电子结构

间接带隙

2.1878

直接带隙

2.1906

费米能级态密度

0.0000

总磁矩

-0.2469

μB

其他信息

原型 ID

AB2C4D8_62_spg14

分解产物

Pt(NO)2 KNO3

计算时间

2023-01-01 22:41:51.441680

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: agm005273347).

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 agm005273347
data_agm005273347
_cell_length_a     12.99182
_cell_length_b     7.84015
_cell_length_c     9.69392
_cell_angle_alpha  83.22548
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       980.50702
_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 0.15433 0.58338 0.19988 1.00000
  K2 K 0.65433 0.91662 0.80012 1.00000
  K3 K 0.84567 0.41662 0.80012 1.00000
  K4 K 0.34567 0.08338 0.19988 1.00000
  K5 K 0.18117 0.34402 0.65941 1.00000
  K6 K 0.68117 0.15598 0.34059 1.00000
  K7 K 0.81883 0.65598 0.34059 1.00000
  K8 K 0.31883 0.84402 0.65941 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  N1 N 0.52259 0.75226 0.42046 1.00000
  N2 N 0.36102 0.49222 0.40366 1.00000
  N3 N 0.86102 0.00778 0.59634 1.00000
  N4 N 0.63898 0.50778 0.59634 1.00000
  N5 N 0.13898 0.99222 0.40366 1.00000
  N6 N 0.02259 0.74774 0.57954 1.00000
  N7 N 0.47741 0.24774 0.57954 1.00000
  N8 N 0.97741 0.25226 0.42046 1.00000
  N9 N 0.56550 0.26345 0.99463 1.00000
  N10 N 0.06550 0.23655 0.00537 1.00000
  N11 N 0.43450 0.73655 0.00537 1.00000
  N12 N 0.93450 0.76345 0.99463 1.00000
  N13 N 0.12868 0.92479 0.90113 1.00000
  N14 N 0.62868 0.57521 0.09887 1.00000
  N15 N 0.87132 0.07521 0.09887 1.00000
  N16 N 0.37132 0.42479 0.90113 1.00000
  O1 O 0.89052 0.30002 0.37564 1.00000
  O2 O 0.39052 0.19998 0.62436 1.00000
  O3 O 0.10948 0.69998 0.62436 1.00000
  O4 O 0.60948 0.80002 0.37564 1.00000
  O5 O 0.21336 0.07606 0.44381 1.00000
  O6 O 0.71336 0.42394 0.55619 1.00000
  O7 O 0.78664 0.92394 0.55619 1.00000
  O8 O 0.34877 0.40253 0.30647 1.00000
  O9 O 0.28664 0.57606 0.44381 1.00000
  O10 O 0.15123 0.90253 0.30647 1.00000
  O11 O 0.65123 0.59747 0.69353 1.00000
  O12 O 0.84877 0.09747 0.69353 1.00000
  O13 O 0.17193 0.78591 0.94267 1.00000
  O14 O 0.67193 0.71409 0.05733 1.00000
  O15 O 0.82807 0.21409 0.05733 1.00000
  O16 O 0.32807 0.28591 0.94267 1.00000
  O17 O 0.16371 0.01846 0.79817 1.00000
  O18 O 0.66371 0.48154 0.20183 1.00000
  O19 O 0.83629 0.98154 0.20183 1.00000
  O20 O 0.33629 0.51846 0.79817 1.00000
  O21 O 0.94971 0.64770 0.09307 1.00000
  O22 O 0.44971 0.85230 0.90693 1.00000
  O23 O 0.05029 0.35230 0.90693 1.00000
  O24 O 0.55029 0.14770 0.09307 1.00000
  O25 O 0.87930 0.73617 0.89405 1.00000
  O26 O 0.37930 0.76383 0.10595 1.00000
  O27 O 0.12070 0.26383 0.10595 1.00000
  O28 O 0.62070 0.23617 0.89405 1.00000
  O29 O 0.04992 0.35801 0.41774 1.00000
  O30 O 0.54992 0.14199 0.58226 1.00000
  O31 O 0.95008 0.64199 0.58226 1.00000
  O32 O 0.45008 0.85801 0.41774 1.00000

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