KVSn(PO4)3

Alexandria ALEX

Alex-ID: agm010941572 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KVSn(PO4)3

Alex-ID

agm010941572

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

493.11

Å³

晶胞参数 a

9.2731

晶胞参数 b

9.2731

晶胞参数 c

9.2731

α 角

54.62

β 角

54.62

γ 角

54.62

组成

元素组成（原子分数）

组成信息

化学式

KVSn(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

0.0057

eV/atom

形成能

-2.5996

eV/atom

校正后总能量

-273.4876

原始总能量

-253.2687

电子结构

间接带隙

1.4184

直接带隙

1.4184

费米能级态密度

-0.0001

总磁矩

1.9979

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

KV2(PO4)3 KSn2(PO4)3

计算时间

2024-12-31 15:40:43

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: agm010941572).

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 agm010941572
data_agm010941572
_cell_length_a     9.27313
_cell_length_b     9.27313
_cell_length_c     9.27313
_cell_angle_alpha  54.61614
_cell_angle_beta   54.61614
_cell_angle_gamma  54.61614
_cell_volume       493.10986
_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 0.49905 0.49905 0.49905 1.00000
  K2 K 0.99905 0.99905 0.99905 1.00000
  V1 V 0.34898 0.34898 0.34898 1.00000
  V2 V 0.84898 0.84898 0.84898 1.00000
  Sn1 Sn 0.65162 0.65162 0.65162 1.00000
  Sn2 Sn 0.15162 0.15162 0.15162 1.00000
  P1 P 0.24507 0.53944 0.96684 1.00000
  P2 P 0.53944 0.96684 0.24507 1.00000
  P3 P 0.96684 0.24507 0.53944 1.00000
  P4 P 0.46684 0.03944 0.74507 1.00000
  P5 P 0.03944 0.74507 0.46684 1.00000
  P6 P 0.74507 0.46684 0.03944 1.00000
  O1 O 0.55413 0.44910 0.19969 1.00000
  O2 O 0.44910 0.19969 0.55413 1.00000
  O3 O 0.19969 0.55413 0.44910 1.00000
  O4 O 0.69969 0.94910 0.05413 1.00000
  O5 O 0.94910 0.05413 0.69969 1.00000
  O6 O 0.05413 0.69969 0.94910 1.00000
  O7 O 0.40994 0.59501 0.78429 1.00000
  O8 O 0.59501 0.78429 0.40994 1.00000
  O9 O 0.78429 0.40994 0.59501 1.00000
  O10 O 0.28429 0.09501 0.90994 1.00000
  O11 O 0.09501 0.90994 0.28429 1.00000
  O12 O 0.90994 0.28429 0.09501 1.00000
  O13 O 0.25359 0.51407 0.14274 1.00000
  O14 O 0.51407 0.14274 0.25359 1.00000
  O15 O 0.14274 0.25359 0.51407 1.00000
  O16 O 0.64274 0.01407 0.75359 1.00000
  O17 O 0.01407 0.75359 0.64274 1.00000
  O18 O 0.75359 0.64274 0.01407 1.00000
  O19 O 0.76704 0.47610 0.85626 1.00000
  O20 O 0.47610 0.85626 0.76704 1.00000
  O21 O 0.85626 0.76704 0.47610 1.00000
  O22 O 0.35626 0.97610 0.26704 1.00000
  O23 O 0.97610 0.26704 0.35626 1.00000
  O24 O 0.26704 0.35626 0.97610 1.00000

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