Tb(CO3)2

Alexandria ALEX

Alex-ID: agm005686999 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Tb(CO3)2

Alex-ID

agm005686999

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

207.52

Å³

晶胞参数 a

6.6210

晶胞参数 b

6.3267

晶胞参数 c

6.3267

α 角

72.81

β 角

62.55

γ 角

62.55

组成

元素组成（原子分数）

组成信息

化学式

Tb(CO3)2

2.00 · 11.1%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3291

eV/atom

校正后总能量

-147.5823

原始总能量

-139.1548

电子结构

间接带隙

0.0000

直接带隙

0.0168

费米能级态密度

6.0689

总磁矩

2.0361

μB

其他信息

原型 ID

AB2C6_773_spg15

分解产物

Tb(CO3)2

计算时间

2023-07-06 14:18:46.392022

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: agm005686999).

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 agm005686999
data_agm005686999
_cell_length_a     6.62098
_cell_length_b     6.32668
_cell_length_c     6.32668
_cell_angle_alpha  72.80875
_cell_angle_beta   62.54532
_cell_angle_gamma  62.54532
_cell_volume       207.52168
_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 0.25000 0.18674 0.81326 1.00000
  Tb2 Tb 0.75000 0.81326 0.18674 1.00000
  C1 C 0.36682 0.66650 0.77672 1.00000
  C2 C 0.13318 0.22328 0.33350 1.00000
  C3 C 0.63318 0.33350 0.22328 1.00000
  C4 C 0.86682 0.77672 0.66650 1.00000
  O1 O 0.49266 0.77042 0.58916 1.00000
  O2 O 0.00734 0.41084 0.22958 1.00000
  O3 O 0.50734 0.22958 0.41084 1.00000
  O4 O 0.99266 0.58916 0.77042 1.00000
  O5 O 0.92918 0.80302 0.44078 1.00000
  O6 O 0.57082 0.55922 0.19698 1.00000
  O7 O 0.07082 0.19698 0.55922 1.00000
  O8 O 0.42918 0.44078 0.80302 1.00000
  O9 O 0.18194 0.80255 0.93775 1.00000
  O10 O 0.31806 0.06225 0.19745 1.00000
  O11 O 0.81806 0.19745 0.06225 1.00000
  O12 O 0.68194 0.93775 0.80255 1.00000

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