K3Er(PO4)2

Alexandria ALEX

Alex-ID: agm011653987 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K3Er(PO4)2

Alex-ID

agm011653987

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

648.98

Å³

晶胞参数 a

9.7454

晶胞参数 b

9.7454

晶胞参数 c

7.8906

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

K3Er(PO4)2

9.00 · 21.4%

3.00 · 7.1%

6.00 · 14.3%

24.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0007

eV/atom

校正后总能量

-301.0927

原始总能量

-284.2377

电子结构

间接带隙

4.9146

直接带隙

4.9658

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_21_spg1

分解产物

K3Er(PO4)2

计算时间

2024-11-02 18:53:12.660664

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: agm011653987).

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 agm011653987
data_agm011653987
_cell_length_a     9.74536
_cell_length_b     9.74536
_cell_length_c     7.89057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       648.98479
_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 0.33397 0.33381 0.25844 1.00000
  K2 K 0.99983 0.66603 0.25844 1.00000
  K3 K 0.66619 0.00017 0.25844 1.00000
  K4 K 0.66603 0.66619 0.74156 1.00000
  K5 K 0.00017 0.33397 0.74156 1.00000
  K6 K 0.33381 0.99983 0.74156 1.00000
  K7 K 0.33333 0.66667 0.50447 1.00000
  K8 K 0.66667 0.33333 0.49553 1.00000
  K9 K 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33333 0.66667 0.03411 1.00000
  Er2 Er 0.66667 0.33333 0.96589 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  P1 P 0.32726 0.34107 0.76935 1.00000
  P2 P 0.01382 0.67274 0.76935 1.00000
  P3 P 0.65893 0.98618 0.76935 1.00000
  P4 P 0.67274 0.65893 0.23065 1.00000
  P5 P 0.98618 0.32726 0.23065 1.00000
  P6 P 0.34107 0.01382 0.23065 1.00000
  O1 O 0.33680 0.47655 0.88478 1.00000
  O2 O 0.13975 0.66320 0.88478 1.00000
  O3 O 0.52345 0.86025 0.88478 1.00000
  O4 O 0.66320 0.52345 0.11522 1.00000
  O5 O 0.86025 0.33680 0.11522 1.00000
  O6 O 0.47655 0.13975 0.11522 1.00000
  O7 O 0.48441 0.33591 0.78888 1.00000
  O8 O 0.85150 0.51559 0.78888 1.00000
  O9 O 0.66409 0.14850 0.78888 1.00000
  O10 O 0.51559 0.66409 0.21112 1.00000
  O11 O 0.14850 0.48441 0.21112 1.00000
  O12 O 0.33591 0.85150 0.21112 1.00000
  O13 O 0.18648 0.17873 0.83082 1.00000
  O14 O 0.99225 0.81352 0.83082 1.00000
  O15 O 0.82127 0.00775 0.83082 1.00000
  O16 O 0.81352 0.82127 0.16918 1.00000
  O17 O 0.00775 0.18648 0.16918 1.00000
  O18 O 0.17873 0.99225 0.16918 1.00000
  O19 O 0.37165 0.07325 0.41379 1.00000
  O20 O 0.92675 0.29840 0.41379 1.00000
  O21 O 0.70160 0.62835 0.41379 1.00000
  O22 O 0.62835 0.92675 0.58621 1.00000
  O23 O 0.07325 0.70160 0.58621 1.00000
  O24 O 0.29840 0.37165 0.58621 1.00000

获取直接链接