K3Ho2(PO4)3

Alexandria ALEX

Alex-ID: agm021458087 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

K3Ho2(PO4)3

Alex-ID

agm021458087

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

630.83

Å³

晶胞参数 a

9.6016

晶胞参数 b

9.6016

晶胞参数 c

9.6016

α 角

60.35

β 角

60.35

γ 角

60.35

组成

元素组成（原子分数）

组成信息

化学式

K3Ho2(PO4)3

6.00 · 15.0%

4.00 · 10.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-3.1427

eV/atom

校正后总能量

-302.0912

原始总能量

-285.2362

电子结构

间接带隙

5.0710

直接带隙

5.0718

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D12_3_spg148

分解产物

K3Ho(PO4)2 HoPO4

计算时间

2024-10-24 21:23:10.590298

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: agm021458087).

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 agm021458087
data_agm021458087
_cell_length_a     9.60160
_cell_length_b     9.60160
_cell_length_c     9.60160
_cell_angle_alpha  60.34677
_cell_angle_beta   60.34677
_cell_angle_gamma  60.34677
_cell_volume       630.82657
_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 0.89308 0.25000 0.60692 1.00000
  K2 K 0.60692 0.89308 0.25000 1.00000
  K3 K 0.39308 0.10692 0.75000 1.00000
  K4 K 0.25000 0.60692 0.89308 1.00000
  K5 K 0.75000 0.39308 0.10692 1.00000
  K6 K 0.10692 0.75000 0.39308 1.00000
  Ho1 Ho 0.34990 0.34990 0.34990 1.00000
  Ho2 Ho 0.15010 0.15010 0.15010 1.00000
  Ho3 Ho 0.65010 0.65010 0.65010 1.00000
  Ho4 Ho 0.84990 0.84990 0.84990 1.00000
  P1 P 0.75000 0.04502 0.45498 1.00000
  P2 P 0.45498 0.75000 0.04502 1.00000
  P3 P 0.04502 0.45498 0.75000 1.00000
  P4 P 0.25000 0.95498 0.54502 1.00000
  P5 P 0.95498 0.54502 0.25000 1.00000
  P6 P 0.54502 0.25000 0.95498 1.00000
  O1 O 0.37949 0.23353 0.98132 1.00000
  O2 O 0.92324 0.69957 0.08992 1.00000
  O3 O 0.87949 0.48132 0.73353 1.00000
  O4 O 0.91008 0.07676 0.30043 1.00000
  O5 O 0.41008 0.80043 0.57676 1.00000
  O6 O 0.57676 0.41008 0.80043 1.00000
  O7 O 0.58992 0.19957 0.42324 1.00000
  O8 O 0.62051 0.76647 0.01868 1.00000
  O9 O 0.12051 0.51868 0.26647 1.00000
  O10 O 0.07676 0.30043 0.91008 1.00000
  O11 O 0.26647 0.12051 0.51868 1.00000
  O12 O 0.01868 0.62051 0.76647 1.00000
  O13 O 0.80043 0.57676 0.41008 1.00000
  O14 O 0.76647 0.01868 0.62051 1.00000
  O15 O 0.69957 0.08992 0.92324 1.00000
  O16 O 0.23353 0.98132 0.37949 1.00000
  O17 O 0.19957 0.42324 0.58992 1.00000
  O18 O 0.42324 0.58992 0.19957 1.00000
  O19 O 0.98132 0.37949 0.23353 1.00000
  O20 O 0.51868 0.26647 0.12051 1.00000
  O21 O 0.08992 0.92324 0.69957 1.00000
  O22 O 0.30043 0.91008 0.07676 1.00000
  O23 O 0.73353 0.87949 0.48132 1.00000
  O24 O 0.48132 0.73353 0.87949 1.00000

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