KHgS14

Alexandria ALEX

Alex-ID: agm005757462 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KHgS14

Alex-ID

agm005757462

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,137.61

Å³

晶胞参数 a

5.8100

晶胞参数 b

14.8535

晶胞参数 c

14.8536

α 角

96.23

β 角

72.49

γ 角

72.50

组成

元素组成（原子分数）

组成信息

化学式

KHgS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1057

eV/atom

形成能

-0.5820

eV/atom

校正后总能量

-137.1198

原始总能量

-118.5429

电子结构

间接带隙

0.0000

直接带隙

0.1354

费米能级态密度

6.8724

总磁矩

1.7758

μB

其他信息

原型 ID

ABC14_116_spg15

分解产物

KS5 HgS9

计算时间

2023-07-21 06:39:53.016812

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: agm005757462).

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

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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 agm005757462
data_agm005757462
_cell_length_a     5.81001
_cell_length_b     14.85352
_cell_length_c     14.85357
_cell_angle_alpha  96.23218
_cell_angle_beta   72.49460
_cell_angle_gamma  72.49511
_cell_volume       1137.61476
_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 0.25000 0.30032 0.19968 1.00000
  K2 K 0.75000 0.69968 0.80032 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.66455 0.37979 0.23402 1.00000
  S2 S 0.33545 0.62021 0.76598 1.00000
  S3 S 0.16455 0.73402 0.87979 1.00000
  S4 S 0.83545 0.26598 0.12021 1.00000
  S5 S 0.35204 0.24339 0.42847 1.00000
  S6 S 0.64796 0.75661 0.57153 1.00000
  S7 S 0.85204 0.92847 0.74339 1.00000
  S8 S 0.14796 0.07153 0.25661 1.00000
  S9 S 0.23978 0.04440 0.77486 1.00000
  S10 S 0.76022 0.95560 0.22514 1.00000
  S11 S 0.73978 0.27486 0.54440 1.00000
  S12 S 0.26022 0.72514 0.45560 1.00000
  S13 S 0.80013 0.65019 0.22124 1.00000
  S14 S 0.40571 0.40666 0.83508 1.00000
  S15 S 0.30013 0.72124 0.15019 1.00000
  S16 S 0.90571 0.33508 0.90666 1.00000
  S17 S 0.19987 0.34981 0.77876 1.00000
  S18 S 0.59429 0.59334 0.16492 1.00000
  S19 S 0.69987 0.27876 0.84981 1.00000
  S20 S 0.09429 0.66492 0.09334 1.00000
  S21 S 0.48250 0.03710 0.84475 1.00000
  S22 S 0.90140 0.07818 0.18765 1.00000
  S23 S 0.98250 0.34475 0.53710 1.00000
  S24 S 0.40140 0.68765 0.57819 1.00000
  S25 S 0.51750 0.96290 0.15525 1.00000
  S26 S 0.09860 0.92182 0.81235 1.00000
  S27 S 0.01750 0.65525 0.46290 1.00000
  S28 S 0.59860 0.31235 0.42181 1.00000

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