SrLa7Ti4(Cu2O11)2

Alexandria ALEX

Alex-ID: agm005252192 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

SrLa7Ti4(Cu2O11)2

Alex-ID

agm005252192

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

499.96

Å³

晶胞参数 a

5.5679

晶胞参数 b

5.6944

晶胞参数 c

15.7707

α 角

90.00

β 角

90.00

γ 角

90.89

组成

元素组成（原子分数）

组成信息

化学式

SrLa7Ti4(Cu2O11)2

1.00 · 2.6%

7.00 · 18.4%

4.00 · 10.5%

22.00 · 57.9%

能量与稳定性

凸包上方能量

0.1141

eV/atom

形成能

-3.1686

eV/atom

校正后总能量

-313.8872

原始总能量

-298.4368

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

11.1929

总磁矩

1.0100

μB

其他信息

原型 ID

AB4C4D7E22_0_spg6

分解产物

SrTiO3 La2TiO5 LaCuO2 Cu CuO

计算时间

2024-10-07 02:21:19

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: agm005252192).

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 agm005252192
data_agm005252192
_cell_length_a     5.56786
_cell_length_b     5.69436
_cell_length_c     15.77072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.88540
_cell_volume       499.95723
_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
  Sr1 Sr 0.50004 0.46725 0.87500 1.00000
  La1 La 0.01592 0.04489 0.12104 1.00000
  La2 La 0.01592 0.04489 0.62896 1.00000
  La3 La 0.48597 0.54852 0.12420 1.00000
  La4 La 0.48597 0.54852 0.62580 1.00000
  La5 La 0.51276 0.44259 0.37500 1.00000
  La6 La 0.98065 0.95451 0.37500 1.00000
  La7 La 0.98612 0.95128 0.87500 1.00000
  Ti1 Ti 0.99529 0.50091 0.25062 1.00000
  Ti2 Ti 0.99529 0.50091 0.49938 1.00000
  Ti3 Ti 0.51246 0.00398 0.99756 1.00000
  Ti4 Ti 0.51246 0.00398 0.75244 1.00000
  Cu1 Cu 0.99733 0.50252 0.00089 1.00000
  Cu2 Cu 0.99733 0.50252 0.74911 1.00000
  Cu3 Cu 0.49931 0.00009 0.24811 1.00000
  Cu4 Cu 0.49931 0.00009 0.50189 1.00000
  O1 O 0.08920 0.52551 0.37500 1.00000
  O2 O 0.19046 0.79077 0.51941 1.00000
  O3 O 0.22289 0.79280 0.01725 1.00000
  O4 O 0.19046 0.79077 0.23059 1.00000
  O5 O 0.22289 0.79280 0.73275 1.00000
  O6 O 0.30391 0.27919 0.02391 1.00000
  O7 O 0.27640 0.30375 0.23260 1.00000
  O8 O 0.30391 0.27919 0.72609 1.00000
  O9 O 0.27640 0.30375 0.51740 1.00000
  O10 O 0.41438 0.02163 0.87500 1.00000
  O11 O 0.59342 0.97048 0.11692 1.00000
  O12 O 0.59342 0.97048 0.63308 1.00000
  O13 O 0.71548 0.70078 0.27981 1.00000
  O14 O 0.71548 0.70078 0.47019 1.00000
  O15 O 0.71532 0.73115 0.77681 1.00000
  O16 O 0.71532 0.73115 0.97319 1.00000
  O17 O 0.78861 0.21722 0.46909 1.00000
  O18 O 0.78861 0.21722 0.28091 1.00000
  O19 O 0.79258 0.20641 0.77559 1.00000
  O20 O 0.79258 0.20641 0.97441 1.00000
  O21 O 0.90307 0.47017 0.61501 1.00000
  O22 O 0.90307 0.47017 0.13499 1.00000

获取直接链接