Tb9Ce4Er11

Alexandria ALEX

Alex-ID: agm005753112 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb9Ce4Er11

Alex-ID

agm005753112

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

752.83

Å³

晶胞参数 a

3.6462

晶胞参数 b

14.9515

晶胞参数 c

14.9515

α 角

112.54

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb9Ce4Er11

9.00 · 37.5%

4.00 · 16.7%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.1033

eV/atom

形成能

0.0995

eV/atom

校正后总能量

-113.2286

原始总能量

-113.2286

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

46.1636

总磁矩

4.1177

μB

其他信息

原型 ID

A4B9C11_8_spg65

分解产物

Tb5Er4 Ce TbEr2

计算时间

2023-07-06 12:40:51.169530

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: agm005753112).

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 agm005753112
data_agm005753112
_cell_length_a     3.64619
_cell_length_b     14.95146
_cell_length_c     14.95146
_cell_angle_alpha  112.54023
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       752.82675
_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 0.50000 0.63386 0.16104 1.00000
  Tb2 Tb 0.50000 0.36614 0.83896 1.00000
  Tb3 Tb 0.50000 0.16104 0.63386 1.00000
  Tb4 Tb 0.50000 0.83896 0.36614 1.00000
  Tb5 Tb 0.50000 0.78634 0.93241 1.00000
  Tb6 Tb 0.50000 0.21366 0.06759 1.00000
  Tb7 Tb 0.50000 0.93241 0.78634 1.00000
  Tb8 Tb 0.50000 0.06759 0.21366 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.55269 0.75007 1.00000
  Ce2 Ce 0.50000 0.44731 0.24993 1.00000
  Ce3 Ce 0.50000 0.75007 0.55269 1.00000
  Ce4 Ce 0.50000 0.24993 0.44731 1.00000
  Er1 Er 0.00000 0.59140 0.95207 1.00000
  Er2 Er 0.00000 0.40860 0.04793 1.00000
  Er3 Er 0.00000 0.95207 0.59140 1.00000
  Er4 Er 0.00000 0.04793 0.40860 1.00000
  Er5 Er 0.00000 0.63754 0.36246 1.00000
  Er6 Er 0.00000 0.36246 0.63754 1.00000
  Er7 Er 0.00000 0.84155 0.15845 1.00000
  Er8 Er 0.00000 0.15845 0.84155 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.00000 0.71445 0.71445 1.00000
  Er11 Er 0.00000 0.28555 0.28555 1.00000

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