CsHg(PO3)3

Alexandria ALEX

Alex-ID: agm021925556 · 空间群: P-6c2 (#188)

Alexandria Database API

基础信息

化学式

CsHg(PO3)3

Alex-ID

agm021925556

元素数

位点数

空间群

P-6c2 (#188)

晶系

hexagonal

体积

472.25

Å³

晶胞参数 a

7.1929

晶胞参数 b

7.1929

晶胞参数 c

10.5397

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

CsHg(PO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0090

eV/atom

形成能

-2.3733

eV/atom

校正后总能量

-190.5934

原始总能量

-177.9522

电子结构

间接带隙

2.8203

直接带隙

2.9039

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D9_1_spg188

分解产物

CsHg(PO3)3

计算时间

2025-01-29 03:20:07

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: agm021925556).

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 agm021925556
data_agm021925556
_cell_length_a     7.19291
_cell_length_b     7.19291
_cell_length_c     10.53971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       472.24630
_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
  Cs1 Cs 0.33333 0.66667 0.00000 1.00000
  Cs2 Cs 0.33333 0.66667 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.72504 0.12598 0.25000 1.00000
  P2 P 0.87402 0.59905 0.25000 1.00000
  P3 P 0.72504 0.59905 0.75000 1.00000
  P4 P 0.40095 0.27496 0.25000 1.00000
  P5 P 0.87402 0.27496 0.75000 1.00000
  P6 P 0.40095 0.12598 0.75000 1.00000
  O1 O 0.28786 0.25812 0.12716 1.00000
  O2 O 0.74188 0.02974 0.12716 1.00000
  O3 O 0.28786 0.25812 0.37284 1.00000
  O4 O 0.28786 0.02974 0.62716 1.00000
  O5 O 0.97026 0.71214 0.12716 1.00000
  O6 O 0.74188 0.02974 0.37284 1.00000
  O7 O 0.74188 0.71214 0.62716 1.00000
  O8 O 0.28786 0.02974 0.87284 1.00000
  O9 O 0.97026 0.71214 0.37284 1.00000
  O10 O 0.74188 0.71214 0.87284 1.00000
  O11 O 0.97026 0.25812 0.62716 1.00000
  O12 O 0.97026 0.25812 0.87284 1.00000
  O13 O 0.49106 0.10928 0.25000 1.00000
  O14 O 0.89072 0.38177 0.25000 1.00000
  O15 O 0.49106 0.38177 0.75000 1.00000
  O16 O 0.61823 0.50894 0.25000 1.00000
  O17 O 0.89072 0.50894 0.75000 1.00000
  O18 O 0.61823 0.10928 0.75000 1.00000

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