K2VFe(PO4)3

Alexandria ALEX

Alex-ID: agm011189714 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

K2VFe(PO4)3

Alex-ID

agm011189714

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

983.30

Å³

晶胞参数 a

9.8890

晶胞参数 b

9.9576

晶胞参数 c

9.9857

α 角

90.00

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

K2VFe(PO4)3

8.00 · 10.5%

4.00 · 5.3%

12.00 · 15.8%

48.00 · 63.2%

能量与稳定性

凸包上方能量

0.0126

eV/atom

形成能

-2.6089

eV/atom

校正后总能量

-580.3297

原始总能量

-528.9598

电子结构

间接带隙

1.4903

直接带隙

1.4903

费米能级态密度

-0.0004

总磁矩

23.9980

μB

其他信息

原型 ID

ABC2D3E12_0_spg198

分解产物

KFeP2O7 KVPO5

计算时间

2024-12-09 00:41:06

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: agm011189714).

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 agm011189714
data_agm011189714
_cell_length_a     9.88904
_cell_length_b     9.95757
_cell_length_c     9.98575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       983.30485
_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 0.45535 0.95473 0.95394 1.00000
  K2 K 0.31269 0.68006 0.31212 1.00000
  K3 K 0.68731 0.18006 0.18788 1.00000
  K4 K 0.95535 0.54527 0.04606 1.00000
  K5 K 0.18731 0.31994 0.81212 1.00000
  K6 K 0.04465 0.04527 0.45394 1.00000
  K7 K 0.54465 0.45473 0.54606 1.00000
  K8 K 0.81269 0.81994 0.68788 1.00000
  V1 V 0.65963 0.83505 0.33923 1.00000
  V2 V 0.34037 0.33505 0.16077 1.00000
  V3 V 0.84037 0.16495 0.83923 1.00000
  V4 V 0.15963 0.66495 0.66077 1.00000
  Fe1 Fe 0.10551 0.89176 0.10515 1.00000
  Fe2 Fe 0.39449 0.10824 0.60515 1.00000
  Fe3 Fe 0.60551 0.60824 0.89485 1.00000
  Fe4 Fe 0.89449 0.39176 0.39485 1.00000
  P1 P 0.12350 0.97698 0.79294 1.00000
  P2 P 0.52739 0.29131 0.87674 1.00000
  P3 P 0.97261 0.70869 0.37674 1.00000
  P4 P 0.21187 0.37923 0.47387 1.00000
  P5 P 0.37650 0.02302 0.29294 1.00000
  P6 P 0.02739 0.20869 0.12326 1.00000
  P7 P 0.47261 0.79131 0.62326 1.00000
  P8 P 0.62350 0.52302 0.20706 1.00000
  P9 P 0.28813 0.62077 0.97387 1.00000
  P10 P 0.71187 0.12077 0.52613 1.00000
  P11 P 0.87650 0.47698 0.70706 1.00000
  P12 P 0.78813 0.87923 0.02613 1.00000
  O1 O 0.76786 0.01786 0.95720 1.00000
  O2 O 0.73214 0.98214 0.45720 1.00000
  O3 O 0.26786 0.48214 0.04280 1.00000
  O4 O 0.48353 0.44863 0.22115 1.00000
  O5 O 0.54024 0.76855 0.48430 1.00000
  O6 O 0.95976 0.23145 0.98430 1.00000
  O7 O 0.51647 0.94863 0.27885 1.00000
  O8 O 0.45976 0.26855 0.01570 1.00000
  O9 O 0.98353 0.05137 0.77885 1.00000
  O10 O 0.01647 0.55137 0.72115 1.00000
  O11 O 0.04024 0.73145 0.51570 1.00000
  O12 O 0.23214 0.51786 0.54280 1.00000
  O13 O 0.93527 0.82878 0.01539 1.00000
  O14 O 0.56473 0.17122 0.51539 1.00000
  O15 O 0.43527 0.67122 0.98461 1.00000
  O16 O 0.67502 0.51568 0.06200 1.00000
  O17 O 0.48190 0.93699 0.67245 1.00000
  O18 O 0.01810 0.06301 0.17245 1.00000
  O19 O 0.45598 0.19561 0.77981 1.00000
  O20 O 0.32498 0.01568 0.43800 1.00000
  O21 O 0.17502 0.98432 0.93800 1.00000
  O22 O 0.82498 0.48432 0.56200 1.00000
  O23 O 0.98190 0.56301 0.32755 1.00000
  O24 O 0.06473 0.32878 0.48461 1.00000
  O25 O 0.19335 0.71879 0.04769 1.00000
  O26 O 0.30665 0.28121 0.54769 1.00000
  O27 O 0.69335 0.78121 0.95231 1.00000
  O28 O 0.78143 0.55211 0.80239 1.00000
  O29 O 0.31967 0.75324 0.60395 1.00000
  O30 O 0.09626 0.83065 0.74918 1.00000
  O31 O 0.24906 0.60055 0.82451 1.00000
  O32 O 0.75094 0.10055 0.67549 1.00000
  O33 O 0.40374 0.16935 0.24918 1.00000
  O34 O 0.74906 0.89945 0.17549 1.00000
  O35 O 0.90374 0.33065 0.75082 1.00000
  O36 O 0.59626 0.66935 0.25082 1.00000
  O37 O 0.25094 0.39945 0.32451 1.00000
  O38 O 0.18033 0.24676 0.10395 1.00000
  O39 O 0.81967 0.74676 0.39605 1.00000
  O40 O 0.68033 0.25324 0.89605 1.00000
  O41 O 0.80665 0.21879 0.45231 1.00000
  O42 O 0.95598 0.30439 0.22019 1.00000
  O43 O 0.71857 0.44789 0.30239 1.00000
  O44 O 0.28143 0.94789 0.19761 1.00000
  O45 O 0.54402 0.69561 0.72019 1.00000
  O46 O 0.21857 0.05211 0.69761 1.00000
  O47 O 0.04402 0.80439 0.27981 1.00000
  O48 O 0.51810 0.43699 0.82755 1.00000

获取直接链接