K3Eu(PO4)2

Alexandria ALEX

Alex-ID: agm005234986 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K3Eu(PO4)2

Alex-ID

agm005234986

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

420.55

Å³

晶胞参数 a

5.7508

晶胞参数 b

7.5531

晶胞参数 c

9.6839

α 角

88.87

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

K3Eu(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8377

eV/atom

校正后总能量

-207.5881

原始总能量

-196.3515

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

30.0654

总磁矩

11.8890

μB

其他信息

原型 ID

AB2C3D8_67_spg11

分解产物

K3Eu(PO4)2

计算时间

2023-05-12 04:45:17.888186

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: agm005234986).

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 agm005234986
data_agm005234986
_cell_length_a     5.75075
_cell_length_b     7.55313
_cell_length_c     9.68393
_cell_angle_alpha  88.87117
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.55119
_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 0.25000 0.35684 0.91199 1.00000
  K2 K 0.25000 0.50555 0.30646 1.00000
  K3 K 0.75000 0.19999 0.41542 1.00000
  K4 K 0.75000 0.49445 0.69354 1.00000
  K5 K 0.25000 0.80001 0.58458 1.00000
  K6 K 0.75000 0.64316 0.08801 1.00000
  Eu1 Eu 0.75000 0.99401 0.79052 1.00000
  Eu2 Eu 0.25000 0.00599 0.20948 1.00000
  P1 P 0.75000 0.19211 0.07236 1.00000
  P2 P 0.25000 0.80789 0.92764 1.00000
  P3 P 0.25000 0.23431 0.58790 1.00000
  P4 P 0.75000 0.76569 0.41210 1.00000
  O1 O 0.52799 0.84440 0.34099 1.00000
  O2 O 0.02799 0.15560 0.65901 1.00000
  O3 O 0.47201 0.15560 0.65901 1.00000
  O4 O 0.97201 0.84440 0.34099 1.00000
  O5 O 0.25000 0.43736 0.60215 1.00000
  O6 O 0.75000 0.56264 0.39785 1.00000
  O7 O 0.25000 0.00995 0.95352 1.00000
  O8 O 0.75000 0.99005 0.04648 1.00000
  O9 O 0.25000 0.71340 0.07260 1.00000
  O10 O 0.75000 0.28660 0.92740 1.00000
  O11 O 0.25000 0.18123 0.43307 1.00000
  O12 O 0.47081 0.75495 0.84443 1.00000
  O13 O 0.02919 0.75495 0.84443 1.00000
  O14 O 0.52919 0.24505 0.15557 1.00000
  O15 O 0.97081 0.24505 0.15557 1.00000
  O16 O 0.75000 0.81877 0.56693 1.00000

获取直接链接