Cs2KTmV2O8

Alexandria ALEX

Alex-ID: agm011290318 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Cs2KTmV2O8

Alex-ID

agm011290318

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

524.74

Å³

晶胞参数 a

6.0580

晶胞参数 b

8.2523

晶胞参数 c

10.4967

α 角

89.61

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

Cs2KTmV2O8

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

0.0025

eV/atom

形成能

-2.7429

eV/atom

校正后总能量

-207.1803

原始总能量

-189.2157

电子结构

间接带隙

3.4271

直接带隙

3.4271

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E8_109_spg11

分解产物

Cs3TmV2O8 CsK2TmV2O8

计算时间

2024-09-23 07:58:42.791876

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: agm011290318).

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 agm011290318
data_agm011290318
_cell_length_a     6.05799
_cell_length_b     8.25232
_cell_length_c     10.49669
_cell_angle_alpha  89.61452
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.74306
_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 0.75000 0.50459 0.76536 1.00000
  Cs2 Cs 0.25000 0.49541 0.23464 1.00000
  Cs3 Cs 0.75000 0.76666 0.42012 1.00000
  Cs4 Cs 0.25000 0.23334 0.57988 1.00000
  K1 K 0.75000 0.21017 0.08322 1.00000
  K2 K 0.25000 0.78983 0.91678 1.00000
  Tm1 Tm 0.75000 0.00233 0.75332 1.00000
  Tm2 Tm 0.25000 0.99767 0.24668 1.00000
  V1 V 0.75000 0.21675 0.41034 1.00000
  V2 V 0.25000 0.78325 0.58966 1.00000
  V3 V 0.75000 0.76608 0.08115 1.00000
  V4 V 0.25000 0.23392 0.91885 1.00000
  O1 O 0.75000 0.42051 0.42116 1.00000
  O2 O 0.25000 0.57949 0.57884 1.00000
  O3 O 0.75000 0.83493 0.92225 1.00000
  O4 O 0.25000 0.16507 0.07775 1.00000
  O5 O 0.75000 0.13599 0.56723 1.00000
  O6 O 0.25000 0.86401 0.43277 1.00000
  O7 O 0.51399 0.15638 0.32465 1.00000
  O8 O 0.48601 0.84362 0.67535 1.00000
  O9 O 0.01399 0.84362 0.67535 1.00000
  O10 O 0.98601 0.15638 0.32465 1.00000
  O11 O 0.50834 0.83830 0.15700 1.00000
  O12 O 0.49166 0.16170 0.84300 1.00000
  O13 O 0.00834 0.16170 0.84300 1.00000
  O14 O 0.99166 0.83830 0.15700 1.00000
  O15 O 0.75000 0.56039 0.08392 1.00000
  O16 O 0.25000 0.43961 0.91608 1.00000

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