KZrGe(PO4)3

Alexandria ALEX

Alex-ID: agm010956271 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KZrGe(PO4)3

Alex-ID

agm010956271

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

486.33

Å³

晶胞参数 a

9.2884

晶胞参数 b

9.2884

晶胞参数 c

9.2884

α 角

53.93

β 角

53.93

γ 角

53.93

组成

元素组成（原子分数）

组成信息

化学式

KZrGe(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0231

eV/atom

形成能

-2.8160

eV/atom

校正后总能量

-281.3693

原始总能量

-264.5144

电子结构

间接带隙

3.0766

直接带隙

3.0766

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E12_11_spg161

分解产物

KGe2(PO4)3 KZr2(PO4)3

计算时间

2024-11-17 09:29:14.894177

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: agm010956271).

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 agm010956271
data_agm010956271
_cell_length_a     9.28839
_cell_length_b     9.28839
_cell_length_c     9.28839
_cell_angle_alpha  53.93343
_cell_angle_beta   53.93343
_cell_angle_gamma  53.93343
_cell_volume       486.32645
_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 0.49922 0.49922 0.49922 1.00000
  K2 K 0.99922 0.99922 0.99922 1.00000
  Zr1 Zr 0.64715 0.64715 0.64715 1.00000
  Zr2 Zr 0.14715 0.14715 0.14715 1.00000
  Ge1 Ge 0.34728 0.34728 0.34728 1.00000
  Ge2 Ge 0.84728 0.84728 0.84728 1.00000
  P1 P 0.04531 0.72338 0.48217 1.00000
  P2 P 0.72338 0.48217 0.04531 1.00000
  P3 P 0.48217 0.04531 0.72338 1.00000
  P4 P 0.22338 0.54531 0.98217 1.00000
  P5 P 0.54531 0.98217 0.22338 1.00000
  P6 P 0.98217 0.22338 0.54531 1.00000
  O1 O 0.79884 0.38559 0.61192 1.00000
  O2 O 0.38559 0.61192 0.79884 1.00000
  O3 O 0.61192 0.79884 0.38559 1.00000
  O4 O 0.88559 0.29884 0.11192 1.00000
  O5 O 0.29884 0.11192 0.88559 1.00000
  O6 O 0.11192 0.88559 0.29884 1.00000
  O7 O 0.19856 0.52330 0.47631 1.00000
  O8 O 0.52330 0.47631 0.19856 1.00000
  O9 O 0.47631 0.19856 0.52330 1.00000
  O10 O 0.02330 0.69856 0.97631 1.00000
  O11 O 0.69856 0.97631 0.02330 1.00000
  O12 O 0.97631 0.02330 0.69856 1.00000
  O13 O 0.86180 0.75469 0.48679 1.00000
  O14 O 0.75469 0.48679 0.86180 1.00000
  O15 O 0.48679 0.86180 0.75469 1.00000
  O16 O 0.25469 0.36180 0.98679 1.00000
  O17 O 0.36180 0.98679 0.25469 1.00000
  O18 O 0.98679 0.25469 0.36180 1.00000
  O19 O 0.16282 0.22528 0.52040 1.00000
  O20 O 0.22528 0.52040 0.16282 1.00000
  O21 O 0.52040 0.16282 0.22528 1.00000
  O22 O 0.72528 0.66282 0.02040 1.00000
  O23 O 0.66282 0.02040 0.72528 1.00000
  O24 O 0.02040 0.72528 0.66282 1.00000

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