K2MnAsCO7

Alexandria ALEX

Alex-ID: agm010909818 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

K2MnAsCO7

Alex-ID

agm010909818

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

380.08

Å³

晶胞参数 a

6.5259

晶胞参数 b

5.7179

晶胞参数 c

10.1904

α 角

88.27

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

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

0.0043

eV/atom

形成能

-2.0111

eV/atom

校正后总能量

-168.1758

原始总能量

-154.9820

电子结构

间接带隙

0.8209

直接带隙

1.0603

费米能级态密度

-0.1593

总磁矩

7.9994

μB

其他信息

原型 ID

ABCD2E7_17_spg4

分解产物

K2MnAsCO7

计算时间

2024-04-06 20:32:53

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: agm010909818).

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

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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 agm010909818
data_agm010909818
_cell_length_a     6.52590
_cell_length_b     5.71792
_cell_length_c     10.19045
_cell_angle_alpha  88.26711
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.07834
_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 0.76849 0.74586 0.43585 1.00000
  K2 K 0.26849 0.25414 0.56415 1.00000
  K3 K 0.55511 0.26086 0.23620 1.00000
  K4 K 0.05511 0.73914 0.76380 1.00000
  Mn1 Mn 0.24017 0.73505 0.15037 1.00000
  Mn2 Mn 0.74017 0.26495 0.84963 1.00000
  As1 As 0.74568 0.79090 0.06018 1.00000
  As2 As 0.24568 0.20910 0.93982 1.00000
  C1 C 0.24714 0.77294 0.40562 1.00000
  C2 C 0.74714 0.22706 0.59438 1.00000
  O1 O 0.72655 0.25805 0.47021 1.00000
  O2 O 0.22655 0.74195 0.52979 1.00000
  O3 O 0.24544 0.58541 0.33030 1.00000
  O4 O 0.74544 0.41459 0.66970 1.00000
  O5 O 0.26552 0.97377 0.34663 1.00000
  O6 O 0.76552 0.02623 0.65337 1.00000
  O7 O 0.94224 0.74951 0.17296 1.00000
  O8 O 0.44224 0.25049 0.82704 1.00000
  O9 O 0.54393 0.74500 0.16931 1.00000
  O10 O 0.04393 0.25500 0.83069 1.00000
  O11 O 0.25332 0.38554 0.06942 1.00000
  O12 O 0.75332 0.61446 0.93058 1.00000
  O13 O 0.73836 0.08691 0.01525 1.00000
  O14 O 0.23836 0.91309 0.98475 1.00000

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