KBa3ZnCo(Si2O7)2

Alexandria ALEX

Alex-ID: agm010372597 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KBa3ZnCo(Si2O7)2

Alex-ID

agm010372597

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

375.38

Å³

晶胞参数 a

5.5857

晶胞参数 b

8.1947

晶胞参数 c

8.2013

α 角

90.35

β 角

90.37

γ 角

90.30

组成

元素组成（原子分数）

组成信息

化学式

KBa3ZnCo(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-2.9666

eV/atom

校正后总能量

-177.5778

原始总能量

-165.8717

电子结构

间接带隙

1.2564

直接带隙

1.2564

费米能级态密度

-0.0009

总磁矩

3.8757

μB

其他信息

原型 ID

ABCD3E4F14_3_spg1

分解产物

ZnCo5O8 Ba2ZnSi2O7 K2Zn(Si2O5)2 K(CoO2)2 K2Zn(SiO3)2 BaSiO3

计算时间

2024-05-15 02:43:29.029823

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: agm010372597).

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 agm010372597
data_agm010372597
_cell_length_a     5.58572
_cell_length_b     8.19474
_cell_length_c     8.20134
_cell_angle_alpha  90.35499
_cell_angle_beta   90.37295
_cell_angle_gamma  90.30155
_cell_volume       375.38343
_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 0.50878 0.16980 0.66512 1.00000
  Ba1 Ba 0.49242 0.66006 0.83074 1.00000
  Ba2 Ba 0.50942 0.83965 0.34466 1.00000
  Ba3 Ba 0.49013 0.33619 0.16725 1.00000
  Zn1 Zn 0.99896 0.50025 0.50145 1.00000
  Co1 Co 0.99949 0.99946 0.00009 1.00000
  Si1 Si 0.96961 0.36294 0.86415 1.00000
  Si2 Si 0.03469 0.86348 0.63581 1.00000
  Si3 Si 0.96366 0.63837 0.13825 1.00000
  Si4 Si 0.03219 0.13536 0.36081 1.00000
  O1 O 0.25745 0.36377 0.86858 1.00000
  O2 O 0.74778 0.84900 0.63712 1.00000
  O3 O 0.25216 0.64508 0.14101 1.00000
  O4 O 0.74527 0.13091 0.34386 1.00000
  O5 O 0.83267 0.41824 0.69645 1.00000
  O6 O 0.15834 0.91856 0.81503 1.00000
  O7 O 0.82314 0.58917 0.30682 1.00000
  O8 O 0.17066 0.06748 0.19021 1.00000
  O9 O 0.16241 0.31013 0.40272 1.00000
  O10 O 0.83258 0.81129 0.07397 1.00000
  O11 O 0.18217 0.69801 0.57956 1.00000
  O12 O 0.84396 0.18851 0.92968 1.00000
  O13 O 0.12995 0.00532 0.50388 1.00000
  O14 O 0.86213 0.49896 0.00279 1.00000

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