K2EuAsCO7

Alexandria ALEX

Alex-ID: agm090352441 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2EuAsCO7

Alex-ID

agm090352441

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

392.54

Å³

晶胞参数 a

5.3054

晶胞参数 b

7.4455

晶胞参数 c

10.2595

α 角

90.00

β 角

104.40

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2EuAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0288

eV/atom

形成能

-2.2723

eV/atom

校正后总能量

-176.6533

原始总能量

-166.8213

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

21.9557

总磁矩

11.9940

μB

其他信息

原型 ID

ABCD2E7_153_spg11

分解产物

Eu2O3 KEu(CO3)2 K3Eu2(AsO4)3 K4As2O7

计算时间

2025-03-14 12:38:44

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: agm090352441).

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 agm090352441
data_agm090352441
_cell_length_a     5.30545
_cell_length_b     7.44553
_cell_length_c     10.25946
_cell_angle_alpha  90.00000
_cell_angle_beta   104.39538
_cell_angle_gamma  90.00000
_cell_volume       392.54359
_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 0.09588 0.49083 0.67777 1.00000
  K2 K 0.90412 0.50917 0.32223 1.00000
  K3 K 0.90412 0.99083 0.32223 1.00000
  K4 K 0.09588 0.00917 0.67777 1.00000
  Eu1 Eu 0.63827 0.75000 0.90976 1.00000
  Eu2 Eu 0.36173 0.25000 0.09024 1.00000
  As1 As 0.77150 0.25000 0.92000 1.00000
  As2 As 0.22850 0.75000 0.08000 1.00000
  C1 C 0.52061 0.75000 0.54604 1.00000
  C2 C 0.47939 0.25000 0.45396 1.00000
  O1 O 0.58392 0.43698 0.87097 1.00000
  O2 O 0.41608 0.56302 0.12903 1.00000
  O3 O 0.41608 0.93698 0.12903 1.00000
  O4 O 0.58392 0.06302 0.87097 1.00000
  O5 O 0.28962 0.75000 0.46929 1.00000
  O6 O 0.71038 0.25000 0.53071 1.00000
  O7 O 0.86216 0.25000 0.09668 1.00000
  O8 O 0.13784 0.75000 0.90332 1.00000
  O9 O 0.72692 0.75000 0.50186 1.00000
  O10 O 0.27308 0.25000 0.49814 1.00000
  O11 O 0.94075 0.75000 0.12673 1.00000
  O12 O 0.05925 0.25000 0.87327 1.00000
  O13 O 0.54682 0.75000 0.67702 1.00000
  O14 O 0.45318 0.25000 0.32298 1.00000

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