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Cs2LiTa2O7

Alexandria ALEX

Alex-ID: agm004590789 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Cs2LiTa2O7
Alex-ID
agm004590789
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
199.64
ų
晶胞参数 a
4.0257
Å
晶胞参数 b
4.0257
Å
晶胞参数 c
12.6429
Å
α 角
80.85
°
β 角
80.85
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2LiTa2O7
Cs
2.00 · 16.7%
Li
1.00 · 8.3%
Ta
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1708
eV/atom
形成能
-2.6897
eV/atom
校正后总能量
-94.3164
eV
原始总能量
-89.4003
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.8357
总磁矩
0.8571
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

Li3TaO4 Cs8Ta6O19 CsO12 Cs3Ta5O14

计算时间

2022-06-25 13:57:22.210685

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: agm004590789).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004590789
data_agm004590789
_cell_length_a     4.02571
_cell_length_b     4.02571
_cell_length_c     12.64294
_cell_angle_alpha  80.84593
_cell_angle_beta   80.84593
_cell_angle_gamma  90.00309
_cell_volume       199.64236
_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 0.81262 0.81262 0.37504 1.00000
  Cs2 Cs 0.18738 0.18738 0.62496 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.58262 0.58262 0.83453 1.00000
  Ta2 Ta 0.41738 0.41738 0.16547 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.34016 0.34016 0.32009 1.00000
  O3 O 0.65984 0.65984 0.67991 1.00000
  O4 O 0.92266 0.42275 0.15516 1.00000
  O5 O 0.42275 0.92266 0.15516 1.00000
  O6 O 0.57725 0.07734 0.84484 1.00000
  O7 O 0.07734 0.57725 0.84484 1.00000
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