K3YC2(O3F)2

Alexandria ALEX

Alex-ID: agm010733475 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3YC2(O3F)2

Alex-ID

agm010733475

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

886.01

Å³

晶胞参数 a

15.7881

晶胞参数 b

8.0171

晶胞参数 c

8.2054

α 角

58.55

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

K3YC2(O3F)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

24.00 · 42.9%

8.00 · 14.3%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-2.6980

eV/atom

校正后总能量

-394.3187

原始总能量

-377.4637

电子结构

间接带隙

4.5743

直接带隙

4.5743

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E6_4_spg14

分解产物

K4Y2C3O9F4 K2YF5 K5Y(CO3)4

计算时间

2024-11-09 17:20:36.421076

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: agm010733475).

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 agm010733475
data_agm010733475
_cell_length_a     15.78808
_cell_length_b     8.01712
_cell_length_c     8.20543
_cell_angle_alpha  58.54815
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       886.00984
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.00943 0.75647 0.24954 1.00000
  K4 K 0.49057 0.75647 0.74954 1.00000
  K5 K 0.99057 0.24353 0.75046 1.00000
  K6 K 0.50943 0.24353 0.25046 1.00000
  K7 K 0.50000 0.50000 0.50000 1.00000
  K8 K 0.00000 0.50000 0.00000 1.00000
  K9 K 0.20441 0.12907 0.11973 1.00000
  K10 K 0.29559 0.12907 0.61973 1.00000
  K11 K 0.79559 0.87093 0.88027 1.00000
  K12 K 0.70441 0.87093 0.38027 1.00000
  Y1 Y 0.21574 0.62603 0.62534 1.00000
  Y2 Y 0.28426 0.62603 0.12534 1.00000
  Y3 Y 0.78426 0.37397 0.37466 1.00000
  Y4 Y 0.71574 0.37397 0.87466 1.00000
  C1 C 0.86296 0.16146 0.10451 1.00000
  C2 C 0.63704 0.16146 0.60451 1.00000
  C3 C 0.13704 0.83854 0.89549 1.00000
  C4 C 0.36296 0.83854 0.39549 1.00000
  C5 C 0.14121 0.41170 0.35627 1.00000
  C6 C 0.35879 0.41170 0.85627 1.00000
  C7 C 0.85879 0.58830 0.64373 1.00000
  C8 C 0.64121 0.58830 0.14373 1.00000
  O1 O 0.06512 0.36564 0.41251 1.00000
  O2 O 0.43488 0.36564 0.91251 1.00000
  O3 O 0.93488 0.63436 0.58749 1.00000
  O4 O 0.56512 0.63436 0.08749 1.00000
  O5 O 0.30536 0.48217 0.92939 1.00000
  O6 O 0.19464 0.48217 0.42939 1.00000
  O7 O 0.69464 0.51783 0.07061 1.00000
  O8 O 0.80536 0.51783 0.57061 1.00000
  O9 O 0.17104 0.85609 0.03175 1.00000
  O10 O 0.32896 0.85609 0.53175 1.00000
  O11 O 0.82896 0.14391 0.96825 1.00000
  O12 O 0.67104 0.14391 0.46825 1.00000
  O13 O 0.18816 0.77832 0.81052 1.00000
  O14 O 0.31184 0.77832 0.31052 1.00000
  O15 O 0.81184 0.22168 0.18948 1.00000
  O16 O 0.68816 0.22168 0.68948 1.00000
  O17 O 0.94177 0.12643 0.14545 1.00000
  O18 O 0.55823 0.12643 0.64545 1.00000
  O19 O 0.05823 0.87357 0.85455 1.00000
  O20 O 0.44177 0.87357 0.35455 1.00000
  O21 O 0.17193 0.39732 0.21519 1.00000
  O22 O 0.32807 0.39732 0.71519 1.00000
  O23 O 0.82807 0.60268 0.78481 1.00000
  O24 O 0.67193 0.60268 0.28481 1.00000
  F1 F 0.12238 0.40994 0.81511 1.00000
  F2 F 0.37762 0.40994 0.31511 1.00000
  F3 F 0.87762 0.59006 0.18489 1.00000
  F4 F 0.62238 0.59006 0.68489 1.00000
  F5 F 0.12819 0.84898 0.42431 1.00000
  F6 F 0.37181 0.84898 0.92431 1.00000
  F7 F 0.87181 0.15102 0.57569 1.00000
  F8 F 0.62819 0.15102 0.07569 1.00000

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