Cs2LiTm2(WO4)4

Alexandria ALEX

Alex-ID: agm005237426 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Cs2LiTm2(WO4)4

Alex-ID

agm005237426

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

342.87

Å³

晶胞参数 a

7.4269

晶胞参数 b

7.9800

晶胞参数 c

7.5299

α 角

62.73

β 角

62.51

γ 角

88.05

组成

元素组成（原子分数）

组成信息

化学式

Cs2LiTm2(WO4)4

2.00 · 8.0%

1.00 · 4.0%

2.00 · 8.0%

4.00 · 16.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.0655

eV/atom

形成能

-2.5843

eV/atom

校正后总能量

-208.3220

原始总能量

-179.6814

电子结构

间接带隙

2.2511

直接带隙

2.3030

费米能级态密度

0.0000

总磁矩

1.0000

μB

其他信息

原型 ID

AB2C2D4E16_13_spg1

分解产物

Cs(WO3)3 Tm2WO6 CsLiWO4 Cs2WO4 WO2

计算时间

2024-10-15 21:29:58

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: agm005237426).

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 agm005237426
data_agm005237426
_cell_length_a     7.42686
_cell_length_b     7.98004
_cell_length_c     7.52995
_cell_angle_alpha  62.73050
_cell_angle_beta   62.51458
_cell_angle_gamma  88.05491
_cell_volume       342.86954
_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 0.76570 0.15171 0.79223 1.00000
  Cs2 Cs 0.22013 0.84407 0.23139 1.00000
  Li1 Li 0.00100 0.47526 0.36319 1.00000
  Tm1 Tm 0.25325 0.80056 0.74073 1.00000
  Tm2 Tm 0.75430 0.20109 0.26464 1.00000
  W1 W 0.28714 0.31950 0.70119 1.00000
  W2 W 0.69538 0.68200 0.29337 1.00000
  W3 W 0.69877 0.68304 0.78889 1.00000
  W4 W 0.31545 0.30328 0.19947 1.00000
  O1 O 0.36986 0.26680 0.92741 1.00000
  O2 O 0.62531 0.73537 0.06730 1.00000
  O3 O 0.77384 0.61077 0.55887 1.00000
  O4 O 0.22538 0.38648 0.44693 1.00000
  O5 O 0.63186 0.91519 0.62932 1.00000
  O6 O 0.38451 0.07801 0.36974 1.00000
  O7 O 0.02613 0.32649 0.89584 1.00000
  O8 O 0.96848 0.66864 0.11499 1.00000
  O9 O 0.39701 0.62191 0.55033 1.00000
  O10 O 0.60547 0.38444 0.44792 1.00000
  O11 O 0.37574 0.59310 0.96139 1.00000
  O12 O 0.64209 0.41190 0.03028 1.00000
  O13 O 0.25100 0.06253 0.77745 1.00000
  O14 O 0.75003 0.93354 0.22665 1.00000
  O15 O 0.96846 0.76782 0.70614 1.00000
  O16 O 0.02206 0.25982 0.29826 1.00000

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