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K2As4Pd3O14

Alexandria ALEX

Alex-ID: agm009397384 · 空间群: P4/mnc (#128)

Alexandria Database API

基础信息

化学式
K2As4Pd3O14
Alex-ID
agm009397384
元素数
4
位点数
92
空间群
P4/mnc (#128)
晶系
tetragonal
体积
1,593.48
ų
晶胞参数 a
10.0704
Å
晶胞参数 b
10.0704
Å
晶胞参数 c
15.7127
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
K2As4Pd3O14
K
8.00 · 8.7%
As
16.00 · 17.4%
Pd
12.00 · 13.0%
O
56.00 · 60.9%

能量与稳定性

凸包上方能量
0.0198
eV/atom
形成能
-1.5119
eV/atom
校正后总能量
-562.2792
eV
原始总能量
-522.9509
eV

电子结构

间接带隙
0.5852
eV
直接带隙
0.5852
eV
费米能级态密度
-2.8620
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4D14_17_spg128

分解产物

KAs3O8 K7As11O31 PdO

计算时间

2025-03-20 14:28:28.686156

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: agm009397384).

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 agm009397384
data_agm009397384
_cell_length_a     10.07044
_cell_length_b     10.07044
_cell_length_c     15.71266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1593.48066
_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 0.11937 0.38063 0.25000 1.00000
  K2 K 0.88063 0.61937 0.25000 1.00000
  K3 K 0.38063 0.88063 0.75000 1.00000
  K4 K 0.61937 0.11937 0.75000 1.00000
  K5 K 0.38063 0.88063 0.25000 1.00000
  K6 K 0.61937 0.11937 0.25000 1.00000
  K7 K 0.88063 0.61937 0.75000 1.00000
  K8 K 0.11937 0.38063 0.75000 1.00000
  As1 As 0.15632 0.73873 0.09625 1.00000
  As2 As 0.84368 0.26127 0.09625 1.00000
  As3 As 0.34368 0.23873 0.59625 1.00000
  As4 As 0.65632 0.76127 0.59625 1.00000
  As5 As 0.73873 0.84368 0.09625 1.00000
  As6 As 0.26127 0.15632 0.09625 1.00000
  As7 As 0.23873 0.65632 0.59625 1.00000
  As8 As 0.76127 0.34368 0.59625 1.00000
  As9 As 0.84368 0.26127 0.90375 1.00000
  As10 As 0.15632 0.73873 0.90375 1.00000
  As11 As 0.65632 0.76127 0.40375 1.00000
  As12 As 0.34368 0.23873 0.40375 1.00000
  As13 As 0.26127 0.15632 0.90375 1.00000
  As14 As 0.73873 0.84368 0.90375 1.00000
  As15 As 0.76127 0.34368 0.40375 1.00000
  As16 As 0.23873 0.65632 0.40375 1.00000
  Pd1 Pd 0.00000 0.00000 0.17233 1.00000
  Pd2 Pd 0.50000 0.50000 0.67233 1.00000
  Pd3 Pd 0.00000 0.00000 0.82767 1.00000
  Pd4 Pd 0.50000 0.50000 0.32767 1.00000
  Pd5 Pd 0.18004 0.44801 0.00000 1.00000
  Pd6 Pd 0.81996 0.55199 0.00000 1.00000
  Pd7 Pd 0.31996 0.94801 0.50000 1.00000
  Pd8 Pd 0.68004 0.05199 0.50000 1.00000
  Pd9 Pd 0.44801 0.81996 0.00000 1.00000
  Pd10 Pd 0.55199 0.18004 0.00000 1.00000
  Pd11 Pd 0.94801 0.68004 0.50000 1.00000
  Pd12 Pd 0.05199 0.31996 0.50000 1.00000
  O1 O 0.08122 0.79902 0.00000 1.00000
  O2 O 0.91878 0.20098 0.00000 1.00000
  O3 O 0.41878 0.29902 0.50000 1.00000
  O4 O 0.58122 0.70098 0.50000 1.00000
  O5 O 0.79902 0.91878 0.00000 1.00000
  O6 O 0.20098 0.08122 0.00000 1.00000
  O7 O 0.29902 0.58122 0.50000 1.00000
  O8 O 0.70098 0.41878 0.50000 1.00000
  O9 O 0.13279 0.57054 0.10126 1.00000
  O10 O 0.86721 0.42946 0.10126 1.00000
  O11 O 0.36721 0.07054 0.60126 1.00000
  O12 O 0.63279 0.92946 0.60126 1.00000
  O13 O 0.57054 0.86721 0.10126 1.00000
  O14 O 0.42946 0.13279 0.10126 1.00000
  O15 O 0.07054 0.63279 0.60126 1.00000
  O16 O 0.92946 0.36721 0.60126 1.00000
  O17 O 0.86721 0.42946 0.89874 1.00000
  O18 O 0.13279 0.57054 0.89874 1.00000
  O19 O 0.63279 0.92946 0.39874 1.00000
  O20 O 0.36721 0.07054 0.39874 1.00000
  O21 O 0.42946 0.13279 0.89874 1.00000
  O22 O 0.57054 0.86721 0.89874 1.00000
  O23 O 0.92946 0.36721 0.39874 1.00000
  O24 O 0.07054 0.63279 0.39874 1.00000
  O25 O 0.19125 0.07185 0.18016 1.00000
  O26 O 0.80875 0.92815 0.18016 1.00000
  O27 O 0.30875 0.57185 0.68016 1.00000
  O28 O 0.69125 0.42815 0.68016 1.00000
  O29 O 0.07185 0.80875 0.18016 1.00000
  O30 O 0.92815 0.19125 0.18016 1.00000
  O31 O 0.57185 0.69125 0.68016 1.00000
  O32 O 0.42815 0.30875 0.68016 1.00000
  O33 O 0.80875 0.92815 0.81984 1.00000
  O34 O 0.19125 0.07185 0.81984 1.00000
  O35 O 0.69125 0.42815 0.31984 1.00000
  O36 O 0.30875 0.57185 0.31984 1.00000
  O37 O 0.92815 0.19125 0.81984 1.00000
  O38 O 0.07185 0.80875 0.81984 1.00000
  O39 O 0.42815 0.30875 0.31984 1.00000
  O40 O 0.57185 0.69125 0.31984 1.00000
  O41 O 0.21245 0.31935 0.09804 1.00000
  O42 O 0.78755 0.68065 0.09804 1.00000
  O43 O 0.28755 0.81935 0.59804 1.00000
  O44 O 0.71245 0.18065 0.59804 1.00000
  O45 O 0.31935 0.78755 0.09804 1.00000
  O46 O 0.68065 0.21245 0.09804 1.00000
  O47 O 0.81935 0.71245 0.59804 1.00000
  O48 O 0.18065 0.28755 0.59804 1.00000
  O49 O 0.78755 0.68065 0.90196 1.00000
  O50 O 0.21245 0.31935 0.90196 1.00000
  O51 O 0.71245 0.18065 0.40196 1.00000
  O52 O 0.28755 0.81935 0.40196 1.00000
  O53 O 0.68065 0.21245 0.90196 1.00000
  O54 O 0.31935 0.78755 0.90196 1.00000
  O55 O 0.18065 0.28755 0.40196 1.00000
  O56 O 0.81935 0.71245 0.40196 1.00000
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