KMnH3(CO2)3

Alexandria ALEX

Alex-ID: agm005246752 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KMnH3(CO2)3

Alex-ID

agm005246752

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

367.74

Å³

晶胞参数 a

7.2232

晶胞参数 b

7.2232

晶胞参数 c

7.1921

α 角

86.13

β 角

86.13

γ 角

79.68

组成

元素组成（原子分数）

组成信息

化学式

KMnH3(CO2)3

2.00 · 7.1%

6.00 · 21.4%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1076

eV/atom

形成能

-1.5179

eV/atom

校正后总能量

-197.3237

原始总能量

-185.5345

电子结构

间接带隙

3.7094

直接带隙

3.7299

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABC3D3E6_7_spg15

分解产物

K2Mn(CO3)2 K2MnH8(CO5)2 MnCO3 C

计算时间

2023-05-11 07:16:52.796583

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: agm005246752).

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 agm005246752
data_agm005246752
_cell_length_a     7.22315
_cell_length_b     7.22315
_cell_length_c     7.19208
_cell_angle_alpha  86.13281
_cell_angle_beta   86.13281
_cell_angle_gamma  79.67561
_cell_volume       367.73670
_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 0.39619 0.60381 0.25000 1.00000
  K2 K 0.60381 0.39619 0.75000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.93796 0.81563 0.47577 1.00000
  H2 H 0.18437 0.06204 0.02423 1.00000
  H3 H 0.06204 0.18437 0.52423 1.00000
  H4 H 0.81563 0.93796 0.97577 1.00000
  H5 H 0.87037 0.12963 0.25000 1.00000
  H6 H 0.12963 0.87037 0.75000 1.00000
  C1 C 0.75017 0.24983 0.25000 1.00000
  C2 C 0.24983 0.75017 0.75000 1.00000
  C3 C 0.88021 0.75775 0.35689 1.00000
  C4 C 0.24225 0.11979 0.14311 1.00000
  C5 C 0.11979 0.24225 0.64311 1.00000
  C6 C 0.75775 0.88021 0.85689 1.00000
  O1 O 0.62203 0.24876 0.37951 1.00000
  O2 O 0.75124 0.37797 0.12049 1.00000
  O3 O 0.37797 0.75124 0.62049 1.00000
  O4 O 0.24876 0.62203 0.87951 1.00000
  O5 O 0.70287 0.79098 0.34506 1.00000
  O6 O 0.20902 0.29713 0.15494 1.00000
  O7 O 0.29713 0.20902 0.65494 1.00000
  O8 O 0.79098 0.70287 0.84506 1.00000
  O9 O 0.33447 0.99958 0.25425 1.00000
  O10 O 0.00042 0.66553 0.24575 1.00000
  O11 O 0.66553 0.00042 0.74575 1.00000
  O12 O 0.99958 0.33447 0.75425 1.00000

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