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K2CoP2WO10

Alexandria ALEX

Alex-ID: agm003276142 · 空间群: P4_12_12 (#92)

Alexandria Database API

基础信息

化学式
K2CoP2WO10
Alex-ID
agm003276142
元素数
5
位点数
64
空间群
P4_12_12 (#92)
晶系
tetragonal
体积
948.52
ų
晶胞参数 a
9.3452
Å
晶胞参数 b
9.3452
Å
晶胞参数 c
10.8611
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
K2CoP2WO10
K
8.00 · 12.5%
Co
4.00 · 6.3%
P
8.00 · 12.5%
W
4.00 · 6.3%
O
40.00 · 62.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4431
eV/atom
校正后总能量
-487.0883
eV
原始总能量
-434.0967
eV

电子结构

间接带隙
2.6849
eV
直接带隙
2.6907
eV
费米能级态密度
0.0000
总磁矩
12.0019
μB

其他信息

原型 ID

ABC2D2E10_4_spg92

分解产物

K2CoP2WO10

计算时间

2022-05-05 03:49:27.212580

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: agm003276142).

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 agm003276142
data_agm003276142
_cell_length_a     9.34516
_cell_length_b     9.34516
_cell_length_c     10.86113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       948.52385
_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 0.71319 0.99724 0.95515 1.00000
  K2 K 0.28681 0.00276 0.45515 1.00000
  K3 K 0.78681 0.49724 0.29485 1.00000
  K4 K 0.21319 0.50276 0.79485 1.00000
  K5 K 0.00276 0.28681 0.54485 1.00000
  K6 K 0.50276 0.21319 0.20515 1.00000
  K7 K 0.99724 0.71319 0.04485 1.00000
  K8 K 0.49724 0.78681 0.70515 1.00000
  Co1 Co 0.86523 0.13477 0.25000 1.00000
  Co2 Co 0.63477 0.63477 0.00000 1.00000
  Co3 Co 0.36523 0.36523 0.50000 1.00000
  Co4 Co 0.13477 0.86523 0.75000 1.00000
  P1 P 0.67567 0.82870 0.25296 1.00000
  P2 P 0.67130 0.17567 0.50296 1.00000
  P3 P 0.82433 0.32870 0.99704 1.00000
  P4 P 0.32433 0.17130 0.75296 1.00000
  P5 P 0.82870 0.67567 0.74704 1.00000
  P6 P 0.17130 0.32433 0.24704 1.00000
  P7 P 0.32870 0.82433 0.00296 1.00000
  P8 P 0.17567 0.67130 0.49704 1.00000
  W1 W 0.38660 0.61340 0.25000 1.00000
  W2 W 0.61340 0.38660 0.75000 1.00000
  W3 W 0.88660 0.88660 0.50000 1.00000
  W4 W 0.11340 0.11340 0.00000 1.00000
  O1 O 0.78024 0.75752 0.62791 1.00000
  O2 O 0.00220 0.95571 0.61965 1.00000
  O3 O 0.25752 0.71976 0.37791 1.00000
  O4 O 0.95571 0.00220 0.38035 1.00000
  O5 O 0.21700 0.48559 0.22169 1.00000
  O6 O 0.74248 0.28024 0.87791 1.00000
  O7 O 0.54429 0.50220 0.86965 1.00000
  O8 O 0.23658 0.75755 0.60583 1.00000
  O9 O 0.98559 0.28300 0.97169 1.00000
  O10 O 0.78300 0.51441 0.72169 1.00000
  O11 O 0.31773 0.01024 0.73199 1.00000
  O12 O 0.26342 0.25755 0.64417 1.00000
  O13 O 0.28300 0.98559 0.02831 1.00000
  O14 O 0.49780 0.45571 0.63035 1.00000
  O15 O 0.71976 0.25752 0.62209 1.00000
  O16 O 0.51441 0.78300 0.27831 1.00000
  O17 O 0.48976 0.81773 0.98199 1.00000
  O18 O 0.24248 0.21976 0.87209 1.00000
  O19 O 0.21976 0.24248 0.12791 1.00000
  O20 O 0.45571 0.49780 0.36965 1.00000
  O21 O 0.04429 0.99780 0.88035 1.00000
  O22 O 0.75755 0.23658 0.39417 1.00000
  O23 O 0.18227 0.51024 0.51801 1.00000
  O24 O 0.01441 0.71700 0.47169 1.00000
  O25 O 0.25755 0.26342 0.35583 1.00000
  O26 O 0.01024 0.31773 0.26801 1.00000
  O27 O 0.71700 0.01441 0.52831 1.00000
  O28 O 0.81773 0.48976 0.01801 1.00000
  O29 O 0.68227 0.98976 0.23199 1.00000
  O30 O 0.76342 0.24245 0.10583 1.00000
  O31 O 0.75752 0.78024 0.37209 1.00000
  O32 O 0.28024 0.74248 0.12209 1.00000
  O33 O 0.98976 0.68227 0.76801 1.00000
  O34 O 0.99780 0.04429 0.11965 1.00000
  O35 O 0.24245 0.76342 0.89417 1.00000
  O36 O 0.50220 0.54429 0.13035 1.00000
  O37 O 0.74245 0.73658 0.85583 1.00000
  O38 O 0.73658 0.74245 0.14417 1.00000
  O39 O 0.51024 0.18227 0.48199 1.00000
  O40 O 0.48559 0.21700 0.77831 1.00000
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