KHfSn(PO4)3

Alexandria ALEX

Alex-ID: agm010948569 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KHfSn(PO4)3

Alex-ID

agm010948569

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

525.35

Å³

晶胞参数 a

9.4378

晶胞参数 b

9.4378

晶胞参数 c

9.4378

α 角

55.01

β 角

55.01

γ 角

55.01

组成

元素组成（原子分数）

组成信息

化学式

KHfSn(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

0.0007

eV/atom

形成能

-2.9128

eV/atom

校正后总能量

-286.4339

原始总能量

-269.5789

电子结构

间接带隙

3.1837

直接带隙

3.1837

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

KSn2(PO4)3 KHf2(PO4)3

计算时间

2024-10-15 16:02:43.575060

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: agm010948569).

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 agm010948569
data_agm010948569
_cell_length_a     9.43782
_cell_length_b     9.43782
_cell_length_c     9.43782
_cell_angle_alpha  55.00529
_cell_angle_beta   55.00529
_cell_angle_gamma  55.00529
_cell_volume       525.35139
_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 0.50046 0.50046 0.50046 1.00000
  K2 K 0.00046 0.00046 0.00046 1.00000
  Hf1 Hf 0.35146 0.35146 0.35146 1.00000
  Hf2 Hf 0.85146 0.85146 0.85146 1.00000
  Sn1 Sn 0.65218 0.65218 0.65218 1.00000
  Sn2 Sn 0.15218 0.15218 0.15218 1.00000
  P1 P 0.53406 0.25729 0.95932 1.00000
  P2 P 0.95932 0.53406 0.25729 1.00000
  P3 P 0.25729 0.95932 0.53406 1.00000
  P4 P 0.03406 0.45932 0.75729 1.00000
  P5 P 0.75729 0.03406 0.45932 1.00000
  P6 P 0.45932 0.75729 0.03406 1.00000
  O1 O 0.42810 0.57990 0.20203 1.00000
  O2 O 0.20203 0.42810 0.57990 1.00000
  O3 O 0.57990 0.20203 0.42810 1.00000
  O4 O 0.92810 0.70203 0.07990 1.00000
  O5 O 0.07990 0.92810 0.70203 1.00000
  O6 O 0.70203 0.07990 0.92810 1.00000
  O7 O 0.56985 0.42997 0.78674 1.00000
  O8 O 0.78674 0.56985 0.42997 1.00000
  O9 O 0.42997 0.78674 0.56985 1.00000
  O10 O 0.06985 0.28674 0.92997 1.00000
  O11 O 0.92997 0.06985 0.28674 1.00000
  O12 O 0.28674 0.92997 0.06985 1.00000
  O13 O 0.50838 0.26354 0.13210 1.00000
  O14 O 0.13210 0.50838 0.26354 1.00000
  O15 O 0.26354 0.13210 0.50838 1.00000
  O16 O 0.00838 0.63210 0.76354 1.00000
  O17 O 0.76354 0.00838 0.63210 1.00000
  O18 O 0.63210 0.76354 0.00838 1.00000
  O19 O 0.47606 0.75875 0.85981 1.00000
  O20 O 0.85981 0.47606 0.75875 1.00000
  O21 O 0.75875 0.85981 0.47606 1.00000
  O22 O 0.97606 0.35981 0.25875 1.00000
  O23 O 0.25875 0.97606 0.35981 1.00000
  O24 O 0.35981 0.25875 0.97606 1.00000

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