导航

HEAS Data Platform · 材料科学计算数据库

K2ZrGeO5

Alexandria ALEX

Alex-ID: agm005149195 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2ZrGeO5
Alex-ID
agm005149195
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
311.52
ų
晶胞参数 a
3.2617
Å
晶胞参数 b
7.9040
Å
晶胞参数 c
12.3490
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.91
°

组成

元素组成(原子分数)
组成信息
化学式
K2ZrGeO5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1212
eV/atom
形成能
-2.5682
eV/atom
校正后总能量
-126.5497
eV
原始总能量
-119.5268
eV

电子结构

间接带隙
2.2812
eV
直接带隙
2.2812
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_292_spg36

分解产物

K2GeO3 K2ZrGe2O7 K4Zr5O12

计算时间

2023-01-17 13:48:27.691486

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: agm005149195).

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 agm005149195
data_agm005149195
_cell_length_a     3.26174
_cell_length_b     7.90404
_cell_length_c     12.34903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.90759
_cell_volume       311.51920
_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 0.86151 0.72302 0.83033 1.00000
  K2 K 0.07769 0.15538 0.64662 1.00000
  K3 K 0.13849 0.27698 0.33033 1.00000
  K4 K 0.92231 0.84462 0.14662 1.00000
  Zr1 Zr 0.78121 0.56241 0.54748 1.00000
  Zr2 Zr 0.21879 0.43759 0.04748 1.00000
  Ge1 Ge 0.56705 0.13409 0.91823 1.00000
  Ge2 Ge 0.43295 0.86591 0.41823 1.00000
  O1 O 0.33776 0.67551 0.01088 1.00000
  O2 O 0.68236 0.36472 0.92428 1.00000
  O3 O 0.50994 0.01987 0.80109 1.00000
  O4 O 0.29459 0.58918 0.64864 1.00000
  O5 O 0.94689 0.89378 0.49641 1.00000
  O6 O 0.66224 0.32449 0.51088 1.00000
  O7 O 0.31764 0.63528 0.42428 1.00000
  O8 O 0.49006 0.98013 0.30109 1.00000
  O9 O 0.70541 0.41082 0.14864 1.00000
  O10 O 0.05311 0.10622 0.99641 1.00000
获取直接链接