Cs3V4Cr3O16

Alexandria ALEX

Alex-ID: agm016671699 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs3V4Cr3O16

Alex-ID

agm016671699

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

446.99

Å³

晶胞参数 a

5.1712

晶胞参数 b

7.5153

晶胞参数 c

11.8399

α 角

102.60

β 角

90.13

γ 角

95.31

组成

元素组成（原子分数）

组成信息

化学式

Cs3V4Cr3O16

3.00 · 11.5%

4.00 · 15.4%

3.00 · 11.5%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4151

eV/atom

校正后总能量

-210.0389

原始总能量

-186.0353

电子结构

间接带隙

2.0453

直接带隙

2.1101

费米能级态密度

0.0000

总磁矩

9.0000

μB

其他信息

原型 ID

A3B3C4D16_29_spg2

分解产物

Cs3V4Cr3O16

计算时间

2024-12-22 20:12:18

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: agm016671699).

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 agm016671699
data_agm016671699
_cell_length_a     5.17116
_cell_length_b     7.51526
_cell_length_c     11.83986
_cell_angle_alpha  102.60219
_cell_angle_beta   90.13258
_cell_angle_gamma  95.31418
_cell_volume       446.99255
_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
  Cs1 Cs 0.86137 0.26232 0.51613 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.13863 0.73768 0.48387 1.00000
  V1 V 0.49138 0.67840 0.76548 1.00000
  V2 V 0.52810 0.85752 0.22943 1.00000
  V3 V 0.50862 0.32160 0.23452 1.00000
  V4 V 0.47190 0.14248 0.77057 1.00000
  Cr1 Cr 0.00719 0.55150 0.13011 1.00000
  Cr2 Cr 0.99281 0.44850 0.86989 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.68216 0.60005 0.87001 1.00000
  O2 O 0.78527 0.23572 0.75993 1.00000
  O3 O 0.31784 0.39995 0.12999 1.00000
  O4 O 0.36707 0.35388 0.36191 1.00000
  O5 O 0.30223 0.29830 0.87642 1.00000
  O6 O 0.63293 0.64612 0.63809 1.00000
  O7 O 0.81371 0.43968 0.25326 1.00000
  O8 O 0.33198 0.10533 0.64003 1.00000
  O9 O 0.69777 0.70170 0.12358 1.00000
  O10 O 0.46845 0.92567 0.81769 1.00000
  O11 O 0.18605 0.62738 0.99666 1.00000
  O12 O 0.66802 0.89467 0.35997 1.00000
  O13 O 0.21473 0.76428 0.24007 1.00000
  O14 O 0.53155 0.07433 0.18231 1.00000
  O15 O 0.81395 0.37262 0.00334 1.00000
  O16 O 0.18629 0.56032 0.74674 1.00000

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