NiHg(GeO3)2

Alexandria ALEX

Alex-ID: agm004974005 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NiHg(GeO3)2

Alex-ID

agm004974005

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

255.11

Å³

晶胞参数 a

5.5486

晶胞参数 b

6.9732

晶胞参数 c

6.9732

α 角

84.88

β 角

76.59

γ 角

76.59

组成

元素组成（原子分数）

组成信息

化学式

NiHg(GeO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0179

eV/atom

形成能

-1.5739

eV/atom

校正后总能量

-121.7351

原始总能量

-108.9796

电子结构

间接带隙

1.3968

直接带隙

1.4857

费米能级态密度

-0.0009

总磁矩

3.9158

μB

其他信息

原型 ID

ABC2D6_561_spg15

分解产物

HgGeO3 Ni2GeO4 GeO2

计算时间

2022-07-30 23:25:14.289799

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: agm004974005).

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 agm004974005
data_agm004974005
_cell_length_a     5.54859
_cell_length_b     6.97316
_cell_length_c     6.97316
_cell_angle_alpha  84.87540
_cell_angle_beta   76.58897
_cell_angle_gamma  76.58897
_cell_volume       255.10627
_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
  Ni1 Ni 0.25000 0.91046 0.08954 1.00000
  Ni2 Ni 0.75000 0.08954 0.91046 1.00000
  Hg1 Hg 0.25000 0.28242 0.71758 1.00000
  Hg2 Hg 0.75000 0.71758 0.28242 1.00000
  Ge1 Ge 0.23176 0.79606 0.61873 1.00000
  Ge2 Ge 0.26824 0.38127 0.20394 1.00000
  Ge3 Ge 0.76824 0.20394 0.38127 1.00000
  Ge4 Ge 0.73176 0.61873 0.79606 1.00000
  O1 O 0.12487 0.96177 0.81185 1.00000
  O2 O 0.37513 0.18815 0.03823 1.00000
  O3 O 0.87513 0.03823 0.18815 1.00000
  O4 O 0.62487 0.81185 0.96177 1.00000
  O5 O 0.35101 0.88010 0.37637 1.00000
  O6 O 0.14899 0.62363 0.11990 1.00000
  O7 O 0.64899 0.11990 0.62363 1.00000
  O8 O 0.85101 0.37637 0.88010 1.00000
  O9 O 0.98541 0.67590 0.60206 1.00000
  O10 O 0.51459 0.39794 0.32410 1.00000
  O11 O 0.01459 0.32410 0.39794 1.00000
  O12 O 0.48541 0.60206 0.67590 1.00000

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