CsK2TbV2O8

Alexandria ALEX

Alex-ID: agm011289484 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CsK2TbV2O8

Alex-ID

agm011289484

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

506.18

Å³

晶胞参数 a

6.1274

晶胞参数 b

8.1341

晶胞参数 c

10.1917

α 角

85.20

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

CsK2TbV2O8

2.00 · 7.1%

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0250

eV/atom

形成能

-2.7174

eV/atom

校正后总能量

-207.2789

原始总能量

-189.3143

电子结构

间接带隙

3.5963

直接带隙

3.6302

费米能级态密度

0.0000

总磁矩

0.1777

μB

其他信息

原型 ID

ABC2D2E8_37_spg11

分解产物

CsK2TbV2O8

计算时间

2024-07-31 23:46:16.281598

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: agm011289484).

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 agm011289484
data_agm011289484
_cell_length_a     6.12737
_cell_length_b     8.13412
_cell_length_c     10.19170
_cell_angle_alpha  85.20110
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.18154
_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 0.25000 0.82388 0.91126 1.00000
  Cs2 Cs 0.75000 0.17613 0.08874 1.00000
  K1 K 0.25000 0.01345 0.30706 1.00000
  K2 K 0.75000 0.98655 0.69294 1.00000
  K3 K 0.25000 0.28952 0.59190 1.00000
  K4 K 0.75000 0.71048 0.40810 1.00000
  Tb1 Tb 0.25000 0.52830 0.23973 1.00000
  Tb2 Tb 0.75000 0.47170 0.76027 1.00000
  V1 V 0.25000 0.73163 0.58580 1.00000
  V2 V 0.75000 0.26837 0.41420 1.00000
  V3 V 0.25000 0.29525 0.93330 1.00000
  V4 V 0.75000 0.70475 0.06670 1.00000
  O1 O 0.25000 0.94175 0.58970 1.00000
  O2 O 0.75000 0.05825 0.41030 1.00000
  O3 O 0.25000 0.46252 0.02883 1.00000
  O4 O 0.75000 0.53748 0.97117 1.00000
  O5 O 0.25000 0.68342 0.42121 1.00000
  O6 O 0.75000 0.31658 0.57879 1.00000
  O7 O 0.48986 0.65077 0.66288 1.00000
  O8 O 0.51014 0.34923 0.33712 1.00000
  O9 O 0.98986 0.34923 0.33712 1.00000
  O10 O 0.01014 0.65077 0.66288 1.00000
  O11 O 0.48110 0.29143 0.83017 1.00000
  O12 O 0.51890 0.70857 0.16983 1.00000
  O13 O 0.98110 0.70857 0.16983 1.00000
  O14 O 0.01890 0.29143 0.83017 1.00000
  O15 O 0.25000 0.12578 0.04476 1.00000
  O16 O 0.75000 0.87422 0.95524 1.00000

获取直接链接