KCa3VFe3(SiO3)8

Alexandria ALEX

Alex-ID: agm010340035 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

KCa3VFe3(SiO3)8

Alex-ID

agm010340035

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

470.18

Å³

晶胞参数 a

5.3584

晶胞参数 b

9.1289

晶胞参数 c

9.9844

α 角

90.00

β 角

105.70

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KCa3VFe3(SiO3)8

1.00 · 2.5%

3.00 · 7.5%

1.00 · 2.5%

3.00 · 7.5%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0216

eV/atom

形成能

-3.0111

eV/atom

校正后总能量

-324.4386

原始总能量

-297.7026

电子结构

间接带隙

1.6670

直接带隙

1.7247

费米能级态密度

0.0000

总磁矩

14.0001

μB

其他信息

原型 ID

ABC3D3E8F24_0_spg3

分解产物

V2FeO4 K2Fe(Si2O5)2 CaSiO3 Fe2SiO4 SiO2

计算时间

2025-01-21 13:02:29

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: agm010340035).

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 agm010340035
data_agm010340035
_cell_length_a     5.35844
_cell_length_b     9.12890
_cell_length_c     9.98439
_cell_angle_alpha  90.00000
_cell_angle_beta   105.69858
_cell_angle_gamma  90.00000
_cell_volume       470.18456
_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 0.50000 0.80922 0.50000 1.00000
  Ca1 Ca 0.50000 0.29498 0.00000 1.00000
  Ca2 Ca 0.00000 0.19916 0.50000 1.00000
  Ca3 Ca 0.00000 0.70346 0.00000 1.00000
  V1 V 0.00000 0.59676 0.50000 1.00000
  Fe1 Fe 0.50000 0.40166 0.50000 1.00000
  Fe2 Fe 0.50000 0.90317 0.00000 1.00000
  Fe3 Fe 0.00000 0.09382 0.00000 1.00000
  Si1 Si 0.52088 0.09260 0.71341 1.00000
  Si2 Si 0.52251 0.58964 0.21338 1.00000
  Si3 Si 0.47912 0.09260 0.28659 1.00000
  Si4 Si 0.47749 0.58964 0.78662 1.00000
  Si5 Si 0.97699 0.90906 0.28659 1.00000
  Si6 Si 0.98561 0.40983 0.78832 1.00000
  Si7 Si 0.02301 0.90906 0.71341 1.00000
  Si8 Si 0.01439 0.40983 0.21168 1.00000
  O1 O 0.60075 0.08973 0.88235 1.00000
  O2 O 0.62486 0.57307 0.38234 1.00000
  O3 O 0.39925 0.08973 0.11765 1.00000
  O4 O 0.37514 0.57307 0.61766 1.00000
  O5 O 0.90036 0.90902 0.11763 1.00000
  O6 O 0.91022 0.41764 0.61874 1.00000
  O7 O 0.09964 0.90902 0.88237 1.00000
  O8 O 0.08978 0.41764 0.38126 1.00000
  O9 O 0.43198 0.24724 0.63830 1.00000
  O10 O 0.42768 0.74524 0.14303 1.00000
  O11 O 0.56802 0.24724 0.36170 1.00000
  O12 O 0.57232 0.74524 0.85697 1.00000
  O13 O 0.03618 0.74993 0.35831 1.00000
  O14 O 0.07229 0.25444 0.86121 1.00000
  O15 O 0.96382 0.74993 0.64169 1.00000
  O16 O 0.92771 0.25444 0.13879 1.00000
  O17 O 0.76253 0.02053 0.65626 1.00000
  O18 O 0.75024 0.51747 0.14457 1.00000
  O19 O 0.23747 0.02053 0.34374 1.00000
  O20 O 0.24976 0.51747 0.85543 1.00000
  O21 O 0.75044 0.99153 0.34692 1.00000
  O22 O 0.74545 0.48253 0.84592 1.00000
  O23 O 0.24956 0.99153 0.65308 1.00000
  O24 O 0.25455 0.48253 0.15408 1.00000

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