K3B(SO4)3

Alexandria ALEX

Alex-ID: agm005246115 · 空间群: Ibca (#73)

Alexandria Database API

基础信息

化学式

K3B(SO4)3

Alex-ID

agm005246115

元素数

位点数

空间群

Ibca (#73)

晶系

orthorhombic

体积

1,195.00

Å³

晶胞参数 a

14.0018

晶胞参数 b

14.0018

晶胞参数 c

14.0018

α 角

150.25

β 角

117.23

γ 角

70.98

组成

元素组成（原子分数）

组成信息

化学式

K3B(SO4)3

12.00 · 15.8%

4.00 · 5.3%

12.00 · 15.8%

48.00 · 63.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3228

eV/atom

校正后总能量

-503.9951

原始总能量

-462.3236

电子结构

间接带隙

5.2455

直接带隙

5.2455

费米能级态密度

0.0000

总磁矩

0.2004

μB

其他信息

原型 ID

AB3C3D12_11_spg73

分解产物

K3B(SO4)3

计算时间

2023-04-28 03:02:27.481546

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: agm005246115).

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 agm005246115
data_agm005246115
_cell_length_a     14.00182
_cell_length_b     14.00182
_cell_length_c     14.00182
_cell_angle_alpha  150.25454
_cell_angle_beta   117.23258
_cell_angle_gamma  70.98342
_cell_volume       1195.00002
_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 0.79413 0.32296 0.75950 1.00000
  K2 K 0.70587 0.46537 0.52883 1.00000
  K3 K 0.43654 0.17704 0.97117 1.00000
  K4 K 0.06346 0.03463 0.74050 1.00000
  K5 K 0.20587 0.67704 0.24050 1.00000
  K6 K 0.29413 0.53463 0.47117 1.00000
  K7 K 0.56346 0.82296 0.02883 1.00000
  K8 K 0.93654 0.96537 0.25950 1.00000
  K9 K 0.05997 0.75000 0.80997 1.00000
  K10 K 0.44003 0.25000 0.69003 1.00000
  K11 K 0.94003 0.25000 0.19003 1.00000
  K12 K 0.55997 0.75000 0.30997 1.00000
  B1 B 0.16771 0.41771 0.75000 1.00000
  B2 B 0.33229 0.08229 0.25000 1.00000
  B3 B 0.83229 0.58229 0.25000 1.00000
  B4 B 0.66771 0.91771 0.75000 1.00000
  S1 S 0.96589 0.49421 0.77324 1.00000
  S2 S 0.53411 0.30735 0.52832 1.00000
  S3 S 0.27903 0.00579 0.97168 1.00000
  S4 S 0.22097 0.19265 0.72676 1.00000
  S5 S 0.03411 0.50579 0.22676 1.00000
  S6 S 0.46589 0.69265 0.47168 1.00000
  S7 S 0.72097 0.99421 0.02832 1.00000
  S8 S 0.77903 0.80735 0.27324 1.00000
  S9 S 0.31561 0.75000 0.06561 1.00000
  S10 S 0.18439 0.25000 0.43439 1.00000
  S11 S 0.68439 0.25000 0.93439 1.00000
  S12 S 0.81561 0.75000 0.56561 1.00000
  O1 O 0.21983 0.39550 0.84549 1.00000
  O2 O 0.28017 0.12565 0.17567 1.00000
  O3 O 0.44998 0.10450 0.32433 1.00000
  O4 O 0.05002 0.37435 0.65451 1.00000
  O5 O 0.78017 0.60450 0.15451 1.00000
  O6 O 0.71983 0.87435 0.82433 1.00000
  O7 O 0.55002 0.89550 0.67567 1.00000
  O8 O 0.94998 0.62565 0.34549 1.00000
  O9 O 0.87704 0.33928 0.62548 1.00000
  O10 O 0.62296 0.24844 0.46224 1.00000
  O11 O 0.28620 0.16072 0.03776 1.00000
  O12 O 0.21380 0.25156 0.87452 1.00000
  O13 O 0.12296 0.66072 0.37452 1.00000
  O14 O 0.37704 0.75156 0.53776 1.00000
  O15 O 0.71380 0.83928 0.96224 1.00000
  O16 O 0.78620 0.74844 0.12548 1.00000
  O17 O 0.65721 0.12804 0.73266 1.00000
  O18 O 0.84279 0.57545 0.47083 1.00000
  O19 O 0.60462 0.37196 0.02917 1.00000
  O20 O 0.89538 0.92455 0.76734 1.00000
  O21 O 0.34279 0.87196 0.26734 1.00000
  O22 O 0.15721 0.42455 0.52917 1.00000
  O23 O 0.39538 0.62804 0.97083 1.00000
  O24 O 0.10462 0.07545 0.23266 1.00000
  O25 O 0.20060 0.62822 0.91803 1.00000
  O26 O 0.29940 0.21743 0.42762 1.00000
  O27 O 0.28981 0.87178 0.07238 1.00000
  O28 O 0.21019 0.28257 0.58197 1.00000
  O29 O 0.79940 0.37178 0.08197 1.00000
  O30 O 0.70060 0.78257 0.57238 1.00000
  O31 O 0.71019 0.12822 0.92762 1.00000
  O32 O 0.78981 0.71743 0.41803 1.00000
  O33 O 0.93336 0.62447 0.79803 1.00000
  O34 O 0.56664 0.36467 0.69111 1.00000
  O35 O 0.17356 0.87553 0.80889 1.00000
  O36 O 0.32644 0.13533 0.70197 1.00000
  O37 O 0.06664 0.37553 0.20197 1.00000
  O38 O 0.43336 0.63533 0.30889 1.00000
  O39 O 0.82644 0.12447 0.19111 1.00000
  O40 O 0.67356 0.86467 0.29803 1.00000
  O41 O 0.02260 0.59933 0.97109 1.00000
  O42 O 0.47740 0.44849 0.57673 1.00000
  O43 O 0.37176 0.90067 0.92327 1.00000
  O44 O 0.12824 0.05151 0.52891 1.00000
  O45 O 0.97740 0.40067 0.02891 1.00000
  O46 O 0.52260 0.55151 0.42327 1.00000
  O47 O 0.62824 0.09933 0.07673 1.00000
  O48 O 0.87176 0.94849 0.47109 1.00000

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