KZn(PO3)3

Alexandria ALEX

Alex-ID: agm021908473 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

KZn(PO3)3

Alex-ID

agm021908473

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

831.19

Å³

晶胞参数 a

7.8807

晶胞参数 b

8.7864

晶胞参数 c

12.0040

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KZn(PO3)3

4.00 · 7.1%

12.00 · 21.4%

36.00 · 64.3%

能量与稳定性

凸包上方能量

0.0237

eV/atom

形成能

-2.5570

eV/atom

校正后总能量

-396.1295

原始总能量

-370.8470

电子结构

间接带隙

4.7599

直接带隙

4.7655

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D9_84_spg19

分解产物

KZn(PO3)3

计算时间

2024-12-09 10:59:06

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: agm021908473).

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 agm021908473
data_agm021908473
_cell_length_a     7.88073
_cell_length_b     8.78636
_cell_length_c     12.00396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.18873
_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 0.52527 0.85362 0.42500 1.00000
  K2 K 0.97473 0.14638 0.92500 1.00000
  K3 K 0.02527 0.64638 0.57500 1.00000
  K4 K 0.47473 0.35362 0.07500 1.00000
  Zn1 Zn 0.73647 0.45818 0.32945 1.00000
  Zn2 Zn 0.76353 0.54182 0.82945 1.00000
  Zn3 Zn 0.23647 0.04182 0.67055 1.00000
  Zn4 Zn 0.26353 0.95818 0.17055 1.00000
  P1 P 0.57174 0.85939 0.74220 1.00000
  P2 P 0.67448 0.96226 0.13481 1.00000
  P3 P 0.71003 0.35726 0.60287 1.00000
  P4 P 0.78997 0.64274 0.10287 1.00000
  P5 P 0.82552 0.03774 0.63481 1.00000
  P6 P 0.92826 0.14061 0.24220 1.00000
  P7 P 0.07174 0.64061 0.25780 1.00000
  P8 P 0.17448 0.53774 0.86519 1.00000
  P9 P 0.21003 0.14274 0.39713 1.00000
  P10 P 0.28997 0.85726 0.89713 1.00000
  P11 P 0.32552 0.46226 0.36519 1.00000
  P12 P 0.42826 0.35939 0.75780 1.00000
  O1 O 0.51352 0.38528 0.63622 1.00000
  O2 O 0.67631 0.09082 0.05426 1.00000
  O3 O 0.55572 0.39160 0.84865 1.00000
  O4 O 0.51263 0.89587 0.18012 1.00000
  O5 O 0.65740 0.70700 0.74032 1.00000
  O6 O 0.71273 0.99389 0.74609 1.00000
  O7 O 0.74240 0.43863 0.49521 1.00000
  O8 O 0.67457 0.59887 0.19745 1.00000
  O9 O 0.78662 0.82380 0.08122 1.00000
  O10 O 0.71338 0.17620 0.58122 1.00000
  O11 O 0.82543 0.40113 0.69745 1.00000
  O12 O 0.75760 0.56137 0.99521 1.00000
  O13 O 0.78727 0.00611 0.24609 1.00000
  O14 O 0.84260 0.29300 0.24032 1.00000
  O15 O 0.98737 0.10413 0.68012 1.00000
  O16 O 0.94428 0.60840 0.34865 1.00000
  O17 O 0.82369 0.90918 0.55426 1.00000
  O18 O 0.98648 0.61472 0.13622 1.00000
  O19 O 0.01352 0.11472 0.36378 1.00000
  O20 O 0.17631 0.40918 0.94574 1.00000
  O21 O 0.05572 0.10840 0.15135 1.00000
  O22 O 0.01263 0.60413 0.81988 1.00000
  O23 O 0.15740 0.79300 0.25968 1.00000
  O24 O 0.21273 0.50611 0.25391 1.00000
  O25 O 0.24240 0.06137 0.50479 1.00000
  O26 O 0.17457 0.90113 0.80255 1.00000
  O27 O 0.28662 0.67620 0.91878 1.00000
  O28 O 0.21338 0.32380 0.41878 1.00000
  O29 O 0.32543 0.09887 0.30255 1.00000
  O30 O 0.25760 0.93863 0.00479 1.00000
  O31 O 0.28727 0.49389 0.75391 1.00000
  O32 O 0.34260 0.20700 0.75968 1.00000
  O33 O 0.48737 0.39587 0.31988 1.00000
  O34 O 0.44428 0.89160 0.65135 1.00000
  O35 O 0.32369 0.59082 0.44574 1.00000
  O36 O 0.48648 0.88528 0.86378 1.00000

获取直接链接