K2MnAsCO7

Alexandria ALEX

Alex-ID: agm010229692 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2MnAsCO7

Alex-ID

agm010229692

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

374.22

Å³

晶胞参数 a

5.6815

晶胞参数 b

6.5122

晶胞参数 c

10.1496

α 角

93.86

β 角

92.19

γ 角

91.61

组成

元素组成（原子分数）

组成信息

化学式

K2MnAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0154

eV/atom

校正后总能量

-168.2781

原始总能量

-155.0843

电子结构

间接带隙

0.8062

直接带隙

1.0202

费米能级态密度

-0.1795

总磁矩

7.9993

μB

其他信息

原型 ID

ABCD2E7_23_spg2

分解产物

K2MnAsCO7

计算时间

2024-04-06 21:37:32

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: agm010229692).

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 agm010229692
data_agm010229692
_cell_length_a     5.68152
_cell_length_b     6.51218
_cell_length_c     10.14956
_cell_angle_alpha  93.85603
_cell_angle_beta   92.19347
_cell_angle_gamma  91.61335
_cell_volume       374.22190
_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 0.74857 0.72325 0.93685 1.00000
  K2 K 0.25143 0.27675 0.06315 1.00000
  K3 K 0.23290 0.95099 0.73826 1.00000
  K4 K 0.76710 0.04901 0.26174 1.00000
  Mn1 Mn 0.77143 0.27353 0.65100 1.00000
  Mn2 Mn 0.22857 0.72647 0.34900 1.00000
  As1 As 0.70661 0.75229 0.55899 1.00000
  As2 As 0.29339 0.24771 0.44101 1.00000
  C1 C 0.73182 0.24201 0.90495 1.00000
  C2 C 0.26818 0.75799 0.09505 1.00000
  O1 O 0.23847 0.80700 0.97599 1.00000
  O2 O 0.76153 0.19300 0.02401 1.00000
  O3 O 0.92143 0.27035 0.83300 1.00000
  O4 O 0.07857 0.72965 0.16700 1.00000
  O5 O 0.53047 0.27023 0.84740 1.00000
  O6 O 0.46953 0.72977 0.15260 1.00000
  O7 O 0.73391 0.97056 0.66783 1.00000
  O8 O 0.26609 0.02944 0.33217 1.00000
  O9 O 0.78125 0.57454 0.67199 1.00000
  O10 O 0.21875 0.42546 0.32801 1.00000
  O11 O 0.12121 0.23986 0.57248 1.00000
  O12 O 0.87879 0.76014 0.42752 1.00000
  O13 O 0.40673 0.72903 0.51695 1.00000
  O14 O 0.59327 0.27097 0.48305 1.00000

获取直接链接