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KHSO4

Alexandria ALEX

Alex-ID: agm007654931 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式
KHSO4
Alex-ID
agm007654931
元素数
4
位点数
28
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
400.97
ų
晶胞参数 a
4.4746
Å
晶胞参数 b
7.2642
Å
晶胞参数 c
12.3361
Å
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
KHSO4
K
4.00 · 14.3%
H
4.00 · 14.3%
S
4.00 · 14.3%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-2.0726
eV/atom
校正后总能量
-171.2406
eV
原始总能量
-157.3501
eV

电子结构

间接带隙
5.5782
eV
直接带隙
5.5782
eV
费米能级态密度
0.0000
总磁矩
0.0593
μB

其他信息

原型 ID

ABCD4_177_spg19

分解产物

KHSO4

计算时间

2024-12-08 13:23:35

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: agm007654931).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007654931
data_agm007654931
_cell_length_a     4.47456
_cell_length_b     7.26415
_cell_length_c     12.33612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.97190
_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 0.30429 0.45885 0.37886 1.00000
  K2 K 0.69571 0.95885 0.12114 1.00000
  K3 K 0.19571 0.54115 0.87886 1.00000
  K4 K 0.80429 0.04115 0.62114 1.00000
  H1 H 0.78460 0.84531 0.38290 1.00000
  H2 H 0.21540 0.34531 0.11710 1.00000
  H3 H 0.71540 0.15469 0.88290 1.00000
  H4 H 0.28460 0.65469 0.61710 1.00000
  S1 S 0.23252 0.97054 0.37273 1.00000
  S2 S 0.76748 0.47054 0.12727 1.00000
  S3 S 0.26748 0.02946 0.87273 1.00000
  S4 S 0.73252 0.52946 0.62727 1.00000
  O1 O 0.09117 0.07532 0.28564 1.00000
  O2 O 0.90883 0.57532 0.21436 1.00000
  O3 O 0.40883 0.92468 0.78564 1.00000
  O4 O 0.59117 0.42468 0.71436 1.00000
  O5 O 0.33753 0.08298 0.46374 1.00000
  O6 O 0.66247 0.58298 0.03626 1.00000
  O7 O 0.16247 0.91702 0.96374 1.00000
  O8 O 0.83753 0.41702 0.53626 1.00000
  O9 O 0.46924 0.84502 0.33127 1.00000
  O10 O 0.53076 0.34502 0.16873 1.00000
  O11 O 0.03076 0.15498 0.83127 1.00000
  O12 O 0.96924 0.65498 0.66873 1.00000
  O13 O 0.98588 0.83736 0.42315 1.00000
  O14 O 0.01412 0.33736 0.07685 1.00000
  O15 O 0.51412 0.16264 0.92315 1.00000
  O16 O 0.48588 0.66264 0.57685 1.00000
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