K3Ca(SO4)3

Alexandria ALEX

Alex-ID: agm020653461 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

K3Ca(SO4)3

Alex-ID

agm020653461

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

655.76

Å³

晶胞参数 a

9.4469

晶胞参数 b

9.4469

晶胞参数 c

9.4469

α 角

109.19

β 角

109.19

γ 角

109.19

组成

元素组成（原子分数）

组成信息

化学式

K3Ca(SO4)3

6.00 · 15.8%

2.00 · 5.3%

6.00 · 15.8%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-2.3899

eV/atom

校正后总能量

-245.1956

原始总能量

-224.3599

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

33.8136

总磁矩

2.5087

μB

其他信息

原型 ID

AB3C3D12_16_spg161

分解产物

K2S2O7 K2Ca2(SO4)3 KO12 K2SO4

计算时间

2024-11-08 04:57:38.207572

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: agm020653461).

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 agm020653461
data_agm020653461
_cell_length_a     9.44688
_cell_length_b     9.44688
_cell_length_c     9.44688
_cell_angle_alpha  109.18590
_cell_angle_beta   109.18590
_cell_angle_gamma  109.18590
_cell_volume       655.76405
_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 0.16522 0.66219 0.79754 1.00000
  K2 K 0.16219 0.66522 0.29754 1.00000
  K3 K 0.79754 0.16522 0.66219 1.00000
  K4 K 0.66219 0.79754 0.16522 1.00000
  K5 K 0.29754 0.16219 0.66522 1.00000
  K6 K 0.66522 0.29754 0.16219 1.00000
  Ca1 Ca 0.50506 0.50506 0.50506 1.00000
  Ca2 Ca 0.00506 0.00506 0.00506 1.00000
  S1 S 0.78301 0.55536 0.90316 1.00000
  S2 S 0.28301 0.40316 0.05536 1.00000
  S3 S 0.05536 0.28301 0.40316 1.00000
  S4 S 0.55536 0.90316 0.78301 1.00000
  S5 S 0.40316 0.05536 0.28301 1.00000
  S6 S 0.90316 0.78301 0.55536 1.00000
  O1 O 0.50095 0.03204 0.77546 1.00000
  O2 O 0.00095 0.27546 0.53204 1.00000
  O3 O 0.98446 0.84798 0.74451 1.00000
  O4 O 0.77546 0.50095 0.03204 1.00000
  O5 O 0.53204 0.00095 0.27546 1.00000
  O6 O 0.39777 0.34509 0.00974 1.00000
  O7 O 0.25070 0.96742 0.10797 1.00000
  O8 O 0.89777 0.50974 0.84509 1.00000
  O9 O 0.60797 0.46742 0.75070 1.00000
  O10 O 0.96742 0.10797 0.25070 1.00000
  O11 O 0.24451 0.34798 0.48446 1.00000
  O12 O 0.50974 0.84509 0.89777 1.00000
  O13 O 0.46742 0.75070 0.60797 1.00000
  O14 O 0.03204 0.77546 0.50095 1.00000
  O15 O 0.27546 0.53204 0.00095 1.00000
  O16 O 0.84509 0.89777 0.50974 1.00000
  O17 O 0.00974 0.39777 0.34509 1.00000
  O18 O 0.10797 0.25070 0.96742 1.00000
  O19 O 0.48446 0.24451 0.34798 1.00000
  O20 O 0.34798 0.48446 0.24451 1.00000
  O21 O 0.75070 0.60797 0.46742 1.00000
  O22 O 0.74451 0.98446 0.84798 1.00000
  O23 O 0.84798 0.74451 0.98446 1.00000
  O24 O 0.34509 0.00974 0.39777 1.00000

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