Ca4Tb2Ti3Nb2O18

Alexandria ALEX

Alex-ID: agm010164293 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ca4Tb2Ti3Nb2O18

Alex-ID

agm010164293

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

357.19

Å³

晶胞参数 a

13.7738

晶胞参数 b

13.7738

晶胞参数 c

13.7738

α 角

23.24

β 角

23.24

γ 角

23.24

组成

元素组成（原子分数）

组成信息

化学式

Ca4Tb2Ti3Nb2O18

4.00 · 13.8%

2.00 · 6.9%

3.00 · 10.3%

2.00 · 6.9%

18.00 · 62.1%

能量与稳定性

凸包上方能量

0.1522

eV/atom

形成能

-3.4064

eV/atom

校正后总能量

-249.1318

原始总能量

-236.4906

电子结构

间接带隙

2.1416

直接带隙

2.1416

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D4E18_1_spg166

分解产物

Ca2Nb2O7 Tb2TiO5 CaTiO3

计算时间

2024-07-19 14:08:22.956058

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: agm010164293).

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 agm010164293
data_agm010164293
_cell_length_a     13.77379
_cell_length_b     13.77379
_cell_length_c     13.77379
_cell_angle_alpha  23.24063
_cell_angle_beta   23.24063
_cell_angle_gamma  23.24063
_cell_volume       357.19280
_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
  Ca1 Ca 0.86348 0.86348 0.86348 1.00000
  Ca2 Ca 0.68293 0.68293 0.68293 1.00000
  Ca3 Ca 0.31707 0.31707 0.31707 1.00000
  Ca4 Ca 0.13652 0.13652 0.13652 1.00000
  Tb1 Tb 0.59228 0.59228 0.59228 1.00000
  Tb2 Tb 0.40772 0.40772 0.40772 1.00000
  Ti1 Ti 0.77914 0.77914 0.77914 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.22086 0.22086 0.22086 1.00000
  Nb1 Nb 0.94881 0.94881 0.94881 1.00000
  Nb2 Nb 0.05119 0.05119 0.05119 1.00000
  O1 O 0.91940 0.41456 0.91940 1.00000
  O2 O 0.41456 0.91940 0.91940 1.00000
  O3 O 0.91940 0.91940 0.41456 1.00000
  O4 O 0.32658 0.79230 0.79230 1.00000
  O5 O 0.79230 0.32658 0.79230 1.00000
  O6 O 0.79230 0.79230 0.32658 1.00000
  O7 O 0.36141 0.36141 0.86042 1.00000
  O8 O 0.86042 0.36141 0.36141 1.00000
  O9 O 0.36141 0.86042 0.36141 1.00000
  O10 O 0.13958 0.63859 0.63859 1.00000
  O11 O 0.63859 0.13958 0.63859 1.00000
  O12 O 0.63859 0.63859 0.13958 1.00000
  O13 O 0.20770 0.20770 0.67342 1.00000
  O14 O 0.67342 0.20770 0.20770 1.00000
  O15 O 0.20770 0.67342 0.20770 1.00000
  O16 O 0.08060 0.08060 0.58544 1.00000
  O17 O 0.08060 0.58544 0.08060 1.00000
  O18 O 0.58544 0.08060 0.08060 1.00000

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