HgCO3

Alexandria ALEX

Alex-ID: agm080281280 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

HgCO3

Alex-ID

agm080281280

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

304.17

Å³

晶胞参数 a

6.0686

晶胞参数 b

7.0988

晶胞参数 c

7.0606

α 角

90.00

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

HgCO3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0484

eV/atom

形成能

-1.2828

eV/atom

校正后总能量

-123.4931

原始总能量

-115.0656

电子结构

间接带隙

1.5955

直接带隙

1.5955

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_167_spg198

分解产物

HgCO3

计算时间

2025-02-04 11:00:10

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: agm080281280).

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 agm080281280
data_agm080281280
_cell_length_a     6.06863
_cell_length_b     7.09879
_cell_length_c     7.06064
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99845
_cell_angle_gamma  90.00000
_cell_volume       304.17173
_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
  Hg1 Hg 0.47187 0.75808 0.71165 1.00000
  Hg2 Hg 0.97177 0.24205 0.78835 1.00000
  Hg3 Hg 0.52813 0.25808 0.28835 1.00000
  Hg4 Hg 0.02823 0.74205 0.21165 1.00000
  C1 C 0.02442 0.22643 0.26269 1.00000
  C2 C 0.52451 0.77371 0.23730 1.00000
  C3 C 0.97558 0.72643 0.73731 1.00000
  C4 C 0.47549 0.27371 0.76270 1.00000
  O1 O 0.19584 0.33781 0.28771 1.00000
  O2 O 0.69591 0.66233 0.21231 1.00000
  O3 O 0.80416 0.83781 0.71229 1.00000
  O4 O 0.30409 0.16233 0.78769 1.00000
  O5 O 0.85968 0.27768 0.37416 1.00000
  O6 O 0.64023 0.22247 0.87416 1.00000
  O7 O 0.35977 0.72247 0.12584 1.00000
  O8 O 0.14032 0.77768 0.62584 1.00000
  O9 O 0.01532 0.09385 0.14446 1.00000
  O10 O 0.98468 0.59385 0.85554 1.00000
  O11 O 0.48461 0.40629 0.64445 1.00000
  O12 O 0.51539 0.90629 0.35555 1.00000

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