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CsLaTi2O6

Alexandria ALEX

Alex-ID: agm015774067 · 空间群: C2/c (#15)

基础信息

化学式
CsLaTi2O6
Alex-ID
agm015774067
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
361.30
ų
晶胞参数 a
7.7059
Å
晶胞参数 b
7.7059
Å
晶胞参数 c
6.2527
Å
α 角
80.56
°
β 角
99.44
°
γ 角
91.43
°

组成

元素组成(原子分数)
组成信息
化学式
CsLaTi2O6
Cs
2.00 · 10.0%
La
2.00 · 10.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0232
eV/atom
形成能
-3.4272
eV/atom
校正后总能量
-171.1892
eV
原始总能量
-162.7617
eV

电子结构

间接带隙
3.8767
eV
直接带隙
3.9271
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2171_spg15

分解产物

La2Ti2O7 Cs2Ti2O5

计算时间

2024-12-01 22:36:48.270433

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: agm015774067).

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 agm015774067
data_agm015774067
_cell_length_a     7.70588
_cell_length_b     7.70588
_cell_length_c     6.25273
_cell_angle_alpha  80.56054
_cell_angle_beta   99.43946
_cell_angle_gamma  91.43201
_cell_volume       361.30333
_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 0.68587 0.68587 0.25000 1.00000
  Cs2 Cs 0.31413 0.31413 0.75000 1.00000
  La1 La 0.10799 0.10799 0.25000 1.00000
  La2 La 0.89201 0.89201 0.75000 1.00000
  Ti1 Ti 0.63463 0.20270 0.30402 1.00000
  Ti2 Ti 0.20270 0.63463 0.19598 1.00000
  Ti3 Ti 0.36537 0.79730 0.69598 1.00000
  Ti4 Ti 0.79730 0.36537 0.80402 1.00000
  O1 O 0.81748 0.04448 0.37540 1.00000
  O2 O 0.04448 0.81748 0.12460 1.00000
  O3 O 0.18252 0.95552 0.62460 1.00000
  O4 O 0.95552 0.18252 0.87540 1.00000
  O5 O 0.41875 0.11436 0.25006 1.00000
  O6 O 0.11436 0.41875 0.24994 1.00000
  O7 O 0.58125 0.88564 0.74994 1.00000
  O8 O 0.88564 0.58125 0.75006 1.00000
  O9 O 0.65501 0.32777 0.54171 1.00000
  O10 O 0.32777 0.65501 0.95829 1.00000
  O11 O 0.34499 0.67223 0.45829 1.00000
  O12 O 0.67223 0.34499 0.04171 1.00000
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