K4PdPt(NO2)8

Alexandria ALEX

Alex-ID: agm003273685 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K4PdPt(NO2)8

Alex-ID

agm003273685

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

981.77

Å³

晶胞参数 a

7.8795

晶胞参数 b

9.7004

晶胞参数 c

12.9408

α 角

90.00

β 角

90.00

γ 角

96.99

组成

元素组成（原子分数）

组成信息

化学式

K4PdPt(NO2)8

8.00 · 13.3%

2.00 · 3.3%

16.00 · 26.7%

32.00 · 53.3%

能量与稳定性

凸包上方能量

0.0355

eV/atom

形成能

-1.1737

eV/atom

校正后总能量

-387.7013

原始总能量

-365.2280

电子结构

间接带隙

2.2614

直接带隙

2.2736

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC4D8E16_3_spg14

分解产物

KNO3 Pd(NO)2 Pt(NO)2

计算时间

2022-05-14 20:50:18.845159

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: agm003273685).

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 agm003273685
data_agm003273685
_cell_length_a     7.87952
_cell_length_b     9.70043
_cell_length_c     12.94081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.99416
_cell_volume       981.76700
_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 0.08452 0.80644 0.34482 1.00000
  K2 K 0.41548 0.19356 0.84482 1.00000
  K3 K 0.91548 0.19356 0.65518 1.00000
  K4 K 0.58452 0.80644 0.15518 1.00000
  K5 K 0.34812 0.33950 0.18276 1.00000
  K6 K 0.15188 0.66050 0.68276 1.00000
  K7 K 0.65188 0.66050 0.81724 1.00000
  K8 K 0.84812 0.33950 0.31724 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  N1 N 0.24530 0.41919 0.47846 1.00000
  N2 N 0.25470 0.58081 0.97846 1.00000
  N3 N 0.75470 0.58081 0.52154 1.00000
  N4 N 0.74530 0.41919 0.02154 1.00000
  N5 N 0.23497 0.99408 0.06622 1.00000
  N6 N 0.26503 0.00592 0.56622 1.00000
  N7 N 0.76503 0.00592 0.93378 1.00000
  N8 N 0.73497 0.99408 0.43378 1.00000
  N9 N 0.49001 0.59972 0.36069 1.00000
  N10 N 0.00999 0.40028 0.86069 1.00000
  N11 N 0.50999 0.40028 0.63931 1.00000
  N12 N 0.99001 0.59972 0.13931 1.00000
  N13 N 0.07200 0.89539 0.87340 1.00000
  N14 N 0.42800 0.10461 0.37340 1.00000
  N15 N 0.92800 0.10461 0.12660 1.00000
  N16 N 0.57200 0.89539 0.62660 1.00000
  O1 O 0.40082 0.69649 0.34922 1.00000
  O2 O 0.09918 0.30351 0.84922 1.00000
  O3 O 0.59918 0.30351 0.65078 1.00000
  O4 O 0.90082 0.69649 0.15078 1.00000
  O5 O 0.19783 0.37040 0.39236 1.00000
  O6 O 0.30217 0.62960 0.89236 1.00000
  O7 O 0.80217 0.62960 0.60764 1.00000
  O8 O 0.69783 0.37040 0.10764 1.00000
  O9 O 0.20887 0.93520 0.82765 1.00000
  O10 O 0.29113 0.06480 0.32765 1.00000
  O11 O 0.79113 0.06480 0.17235 1.00000
  O12 O 0.70887 0.93520 0.67235 1.00000
  O13 O 0.26062 0.89424 0.12279 1.00000
  O14 O 0.23938 0.10576 0.62279 1.00000
  O15 O 0.73938 0.10576 0.87721 1.00000
  O16 O 0.76062 0.89424 0.37721 1.00000
  O17 O 0.35203 0.09122 0.05017 1.00000
  O18 O 0.14797 0.90878 0.55017 1.00000
  O19 O 0.64797 0.90878 0.94983 1.00000
  O20 O 0.85203 0.09122 0.44983 1.00000
  O21 O 0.14041 0.42055 0.55096 1.00000
  O22 O 0.35959 0.57945 0.05096 1.00000
  O23 O 0.85959 0.57945 0.44904 1.00000
  O24 O 0.64041 0.42055 0.94904 1.00000
  O25 O 0.57289 0.55959 0.28593 1.00000
  O26 O 0.92711 0.44041 0.78593 1.00000
  O27 O 0.42711 0.44041 0.71407 1.00000
  O28 O 0.07289 0.55959 0.21407 1.00000
  O29 O 0.97806 0.79031 0.84143 1.00000
  O30 O 0.52194 0.20969 0.34143 1.00000
  O31 O 0.02194 0.20969 0.15857 1.00000
  O32 O 0.47806 0.79031 0.65857 1.00000

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