KHgBr3

Alexandria ALEX

Alex-ID: agm080677537 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

KHgBr3

Alex-ID

agm080677537

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

842.92

Å³

晶胞参数 a

4.6616

晶胞参数 b

13.5246

晶胞参数 c

13.3699

α 角

90.00

β 角

89.90

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

KHgBr3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0110

eV/atom

形成能

-0.9507

eV/atom

校正后总能量

-44.9403

原始总能量

-44.9403

电子结构

间接带隙

2.1069

直接带隙

2.1555

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_10762_spg26

分解产物

K2HgBr4 HgBr2

计算时间

2025-02-26 22:35:02

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: agm080677537).

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 agm080677537
data_agm080677537
_cell_length_a     4.66163
_cell_length_b     13.52455
_cell_length_c     13.36987
_cell_angle_alpha  89.99654
_cell_angle_beta   89.89940
_cell_angle_gamma  90.01048
_cell_volume       842.92186
_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
  K1 K 0.75003 0.76989 0.20229 1.00000
  K2 K 0.75013 0.26987 0.29772 1.00000
  K3 K 0.24958 0.78373 0.62835 1.00000
  K4 K 0.25003 0.28376 0.87161 1.00000
  Hg1 Hg 0.74887 0.97874 0.80805 1.00000
  Hg2 Hg 0.75103 0.47866 0.69193 1.00000
  Hg3 Hg 0.25072 0.50575 0.14573 1.00000
  Hg4 Hg 0.24969 0.00570 0.35428 1.00000
  Br1 Br 0.75019 0.45674 0.88486 1.00000
  Br2 Br 0.74976 0.95671 0.61516 1.00000
  Br3 Br 0.75045 0.02263 0.22815 1.00000
  Br4 Br 0.74988 0.52265 0.27184 1.00000
  Br5 Br 0.24892 0.81507 0.37568 1.00000
  Br6 Br 0.74939 0.12412 0.93243 1.00000
  Br7 Br 0.25118 0.31510 0.12429 1.00000
  Br8 Br 0.75018 0.62409 0.56757 1.00000
  Br9 Br 0.24913 0.17297 0.44372 1.00000
  Br10 Br 0.25117 0.37035 0.63807 1.00000
  Br11 Br 0.24863 0.87040 0.86194 1.00000
  Br12 Br 0.25103 0.67305 0.05633 1.00000

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