K3Mn2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010138575 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K3Mn2As2(CO7)2

Alex-ID

agm010138575

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

372.49

Å³

晶胞参数 a

5.4901

晶胞参数 b

6.4589

晶胞参数 c

10.5301

α 角

93.30

β 角

87.74

γ 角

90.32

组成

元素组成（原子分数）

组成信息

化学式

K3Mn2As2(CO7)2

3.00 · 13.0%

2.00 · 8.7%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-1.9423

eV/atom

校正后总能量

-163.4808

原始总能量

-150.2871

电子结构

间接带隙

0.0263

直接带隙

0.2136

费米能级态密度

3.6350

总磁矩

7.0000

μB

其他信息

原型 ID

A2B2C2D3E14_31_spg1

分解产物

KMnAsCO7 K2MnAsCO7

计算时间

2024-05-03 23:11:13.041502

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: agm010138575).

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 agm010138575
data_agm010138575
_cell_length_a     5.49014
_cell_length_b     6.45889
_cell_length_c     10.53013
_cell_angle_alpha  93.30265
_cell_angle_beta   87.74065
_cell_angle_gamma  90.32460
_cell_volume       372.48816
_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 0.75795 0.61538 0.76935 1.00000
  K2 K 0.24292 0.39717 0.25084 1.00000
  K3 K 0.23351 0.85025 0.00789 1.00000
  Mn1 Mn 0.21393 0.26137 0.65737 1.00000
  Mn2 Mn 0.77416 0.75083 0.37154 1.00000
  As1 As 0.28689 0.75602 0.56813 1.00000
  As2 As 0.71860 0.25511 0.45941 1.00000
  C1 C 0.28017 0.27315 0.88401 1.00000
  C2 C 0.71936 0.74467 0.13014 1.00000
  O1 O 0.73402 0.75353 0.00981 1.00000
  O2 O 0.06479 0.28711 0.83372 1.00000
  O3 O 0.45620 0.25035 0.79480 1.00000
  O4 O 0.16949 0.96226 0.66471 1.00000
  O5 O 0.25969 0.56738 0.68103 1.00000
  O6 O 0.59797 0.78149 0.53751 1.00000
  O7 O 0.88870 0.31107 0.59041 1.00000
  O8 O 0.13266 0.69783 0.43573 1.00000
  O9 O 0.41027 0.23190 0.50155 1.00000
  O10 O 0.72805 0.44721 0.35239 1.00000
  O11 O 0.82561 0.04962 0.36449 1.00000
  O12 O 0.51919 0.75497 0.19885 1.00000
  O13 O 0.92177 0.72778 0.19485 1.00000
  O14 O 0.31267 0.27562 0.00060 1.00000

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