Mn(CO3)2

Alexandria ALEX

Alex-ID: agm005282663 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Mn(CO3)2

Alex-ID

agm005282663

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

459.18

Å³

晶胞参数 a

7.3287

晶胞参数 b

7.1901

晶胞参数 c

8.8744

α 角

100.91

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

Mn(CO3)2

4.00 · 11.1%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0971

eV/atom

形成能

-1.6796

eV/atom

校正后总能量

-289.9330

原始总能量

-266.3547

电子结构

间接带隙

0.1968

直接带隙

0.2266

费米能级态密度

0.6813

总磁矩

11.9979

μB

其他信息

原型 ID

AB2C6_467_spg14

分解产物

MnO2 CO2

计算时间

2024-10-20 13:04:33

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: agm005282663).

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 agm005282663
data_agm005282663
_cell_length_a     7.32872
_cell_length_b     7.19014
_cell_length_c     8.87436
_cell_angle_alpha  100.90697
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.18222
_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
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  C1 C 0.65879 0.86043 0.18103 1.00000
  C2 C 0.15879 0.13957 0.31897 1.00000
  C3 C 0.34121 0.13957 0.81897 1.00000
  C4 C 0.84121 0.86043 0.68103 1.00000
  C5 C 0.22989 0.66256 0.97014 1.00000
  C6 C 0.72989 0.33744 0.52986 1.00000
  C7 C 0.77011 0.33744 0.02986 1.00000
  C8 C 0.27011 0.66256 0.47014 1.00000
  O1 O 0.64225 0.98856 0.30358 1.00000
  O2 O 0.14225 0.01144 0.19642 1.00000
  O3 O 0.35775 0.01144 0.69642 1.00000
  O4 O 0.85775 0.98856 0.80358 1.00000
  O5 O 0.76707 0.88236 0.07217 1.00000
  O6 O 0.26707 0.11764 0.42783 1.00000
  O7 O 0.23293 0.11764 0.92783 1.00000
  O8 O 0.73293 0.88236 0.57217 1.00000
  O9 O 0.24275 0.53720 0.05808 1.00000
  O10 O 0.74275 0.46280 0.44192 1.00000
  O11 O 0.75725 0.46280 0.94192 1.00000
  O12 O 0.25725 0.53720 0.55808 1.00000
  O13 O 0.07795 0.74184 0.95282 1.00000
  O14 O 0.57795 0.25816 0.54718 1.00000
  O15 O 0.92205 0.25816 0.04718 1.00000
  O16 O 0.42205 0.74184 0.45282 1.00000
  O17 O 0.11973 0.68972 0.39902 1.00000
  O18 O 0.61973 0.31028 0.10098 1.00000
  O19 O 0.88027 0.31028 0.60098 1.00000
  O20 O 0.38027 0.68972 0.89902 1.00000
  O21 O 0.56142 0.70730 0.16735 1.00000
  O22 O 0.06142 0.29270 0.33265 1.00000
  O23 O 0.43858 0.29270 0.83265 1.00000
  O24 O 0.93858 0.70730 0.66735 1.00000

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