Tb2Se5O13

Alexandria ALEX

Alex-ID: agm007916892 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb2Se5O13

Alex-ID

agm007916892

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

651.00

Å³

晶胞参数 a

7.0177

晶胞参数 b

8.5480

晶胞参数 c

11.1800

α 角

91.23

β 角

90.47

γ 角

103.83

组成

元素组成（原子分数）

组成信息

化学式

Tb2Se5O13

4.00 · 10.0%

10.00 · 25.0%

26.00 · 65.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9959

eV/atom

校正后总能量

-262.1866

原始总能量

-243.9270

电子结构

间接带隙

2.9491

直接带隙

2.9491

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C13_0_spg2

分解产物

Tb2Se5O13

计算时间

2024-10-01 00:10:07.742335

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: agm007916892).

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 agm007916892
data_agm007916892
_cell_length_a     7.01774
_cell_length_b     8.54798
_cell_length_c     11.18005
_cell_angle_alpha  91.23061
_cell_angle_beta   90.47003
_cell_angle_gamma  103.83382
_cell_volume       650.99728
_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
  Tb1 Tb 0.99602 0.72693 0.23698 1.00000
  Tb2 Tb 0.00398 0.27307 0.76302 1.00000
  Tb3 Tb 0.43602 0.50995 0.17496 1.00000
  Tb4 Tb 0.56398 0.49005 0.82504 1.00000
  Se1 Se 0.46149 0.12481 0.70960 1.00000
  Se2 Se 0.85373 0.81847 0.66047 1.00000
  Se3 Se 0.72404 0.38036 0.52085 1.00000
  Se4 Se 0.71666 0.86235 0.00388 1.00000
  Se5 Se 0.88909 0.34105 0.14293 1.00000
  Se6 Se 0.14627 0.18153 0.33953 1.00000
  Se7 Se 0.28334 0.13765 0.99612 1.00000
  Se8 Se 0.53851 0.87519 0.29040 1.00000
  Se9 Se 0.11091 0.65895 0.85707 1.00000
  Se10 Se 0.27596 0.61964 0.47915 1.00000
  O1 O 0.44386 0.81034 0.45040 1.00000
  O2 O 0.44094 0.33494 0.99509 1.00000
  O3 O 0.55906 0.66506 0.00491 1.00000
  O4 O 0.33123 0.76396 0.21614 1.00000
  O5 O 0.89866 0.50815 0.86500 1.00000
  O6 O 0.07821 0.75150 0.71670 1.00000
  O7 O 0.32575 0.26860 0.72216 1.00000
  O8 O 0.66877 0.23604 0.78386 1.00000
  O9 O 0.65652 0.50665 0.62432 1.00000
  O10 O 0.92179 0.24850 0.28330 1.00000
  O11 O 0.64518 0.96673 0.12417 1.00000
  O12 O 0.05995 0.64884 0.42138 1.00000
  O13 O 0.30666 0.23994 0.22724 1.00000
  O14 O 0.93089 0.81591 0.05309 1.00000
  O15 O 0.06911 0.18409 0.94691 1.00000
  O16 O 0.93307 0.01837 0.68569 1.00000
  O17 O 0.06693 0.98163 0.31431 1.00000
  O18 O 0.69334 0.76006 0.77276 1.00000
  O19 O 0.34348 0.49335 0.37568 1.00000
  O20 O 0.24937 0.53477 0.80012 1.00000
  O21 O 0.35482 0.03327 0.87583 1.00000
  O22 O 0.55614 0.18966 0.54960 1.00000
  O23 O 0.94005 0.35116 0.57862 1.00000
  O24 O 0.67425 0.73140 0.27784 1.00000
  O25 O 0.75063 0.46523 0.19988 1.00000
  O26 O 0.10134 0.49185 0.13500 1.00000

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