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Li2Ca2TeO6

Alexandria ALEX

Alex-ID: agm083049367 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li2Ca2TeO6
Alex-ID
agm083049367
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
145.57
ų
晶胞参数 a
5.4260
Å
晶胞参数 b
5.4260
Å
晶胞参数 c
5.9741
Å
α 角
72.41
°
β 角
107.59
°
γ 角
73.51
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Ca2TeO6
Li
2.00 · 18.2%
Ca
2.00 · 18.2%
Te
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0343
eV/atom
形成能
-2.5214
eV/atom
校正后总能量
-68.4576
eV
原始总能量
-64.2439
eV

电子结构

间接带隙
2.7174
eV
直接带隙
2.7174
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_1011_spg2

分解产物

Ca3TeO6 Li6TeO6

计算时间

2025-02-27 12:03:21

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: agm083049367).

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 agm083049367
data_agm083049367
_cell_length_a     5.42603
_cell_length_b     5.42603
_cell_length_c     5.97406
_cell_angle_alpha  72.40953
_cell_angle_beta   107.59047
_cell_angle_gamma  73.51209
_cell_volume       145.56679
_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
  Li1 Li 0.65257 0.65257 0.50000 1.00000
  Li2 Li 0.34743 0.34743 0.50000 1.00000
  Ca1 Ca 0.80912 0.80912 0.00000 1.00000
  Ca2 Ca 0.19088 0.19088 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.65751 0.01517 0.25404 1.00000
  O2 O 0.34249 0.98483 0.74596 1.00000
  O3 O 0.01517 0.65751 0.74596 1.00000
  O4 O 0.98483 0.34249 0.25404 1.00000
  O5 O 0.21607 0.78393 0.35362 1.00000
  O6 O 0.78393 0.21607 0.64638 1.00000
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