Mg(CO3)2

Alexandria ALEX

Alex-ID: agm006220004 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Mg(CO3)2

Alex-ID

agm006220004

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

553.84

Å³

晶胞参数 a

8.0402

晶胞参数 b

8.0104

晶胞参数 c

8.6953

α 角

81.48

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

Mg(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

0.1839

eV/atom

形成能

-1.7981

eV/atom

校正后总能量

-263.8963

原始总能量

-247.0413

电子结构

间接带隙

0.5894

直接带隙

0.5894

费米能级态密度

-0.8879

总磁矩

7.7742

μB

其他信息

原型 ID

AB2C6_233_spg205

分解产物

MgO8 MgCO3 CO2

计算时间

2023-12-28 19:16:04.313528

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: agm006220004).

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 agm006220004
data_agm006220004
_cell_length_a     8.04017
_cell_length_b     8.01035
_cell_length_c     8.69527
_cell_angle_alpha  81.48052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.83533
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  C1 C 0.67593 0.83374 0.83388 1.00000
  C2 C 0.17593 0.16626 0.66612 1.00000
  C3 C 0.32407 0.16626 0.16612 1.00000
  C4 C 0.82407 0.83374 0.33388 1.00000
  C5 C 0.24382 0.69839 0.98248 1.00000
  C6 C 0.74382 0.30161 0.51752 1.00000
  C7 C 0.75618 0.30161 0.01752 1.00000
  C8 C 0.25618 0.69839 0.48248 1.00000
  O1 O 0.59227 0.91365 0.72220 1.00000
  O2 O 0.09227 0.08635 0.77780 1.00000
  O3 O 0.40773 0.08635 0.27780 1.00000
  O4 O 0.90773 0.91365 0.22220 1.00000
  O5 O 0.78243 0.91121 0.90504 1.00000
  O6 O 0.28243 0.08879 0.59496 1.00000
  O7 O 0.21757 0.08879 0.09496 1.00000
  O8 O 0.71757 0.91121 0.40504 1.00000
  O9 O 0.28004 0.60252 0.88001 1.00000
  O10 O 0.78004 0.39748 0.61999 1.00000
  O11 O 0.71996 0.39748 0.11999 1.00000
  O12 O 0.21996 0.60252 0.38001 1.00000
  O13 O 0.10642 0.77144 0.99013 1.00000
  O14 O 0.60642 0.22856 0.50987 1.00000
  O15 O 0.89358 0.22856 0.00987 1.00000
  O16 O 0.39358 0.77144 0.49013 1.00000
  O17 O 0.13312 0.70717 0.57691 1.00000
  O18 O 0.63312 0.29283 0.92309 1.00000
  O19 O 0.86688 0.29283 0.42309 1.00000
  O20 O 0.36688 0.70717 0.07691 1.00000
  O21 O 0.65153 0.67537 0.87467 1.00000
  O22 O 0.15153 0.32463 0.62533 1.00000
  O23 O 0.34847 0.32463 0.12533 1.00000
  O24 O 0.84847 0.67537 0.37467 1.00000

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