La2TbNd6

Alexandria ALEX

Alex-ID: agm024446658 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La2TbNd6

Alex-ID

agm024446658

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

318.89

Å³

晶胞参数 a

9.8234

晶胞参数 b

9.8234

晶胞参数 c

9.8807

α 角

64.84

β 角

115.16

γ 角

158.22

组成

元素组成（原子分数）

组成信息

化学式

La2TbNd6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0147

eV/atom

形成能

0.0100

eV/atom

校正后总能量

-43.0316

原始总能量

-43.0316

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.1931

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_75_spg2

分解产物

La3Nd5 Tb5Nd3 Nd

计算时间

2025-03-05 04:54:45

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: agm024446658).

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 agm024446658
data_agm024446658
_cell_length_a     9.82341
_cell_length_b     9.82341
_cell_length_c     9.88068
_cell_angle_alpha  64.84099
_cell_angle_beta   115.15901
_cell_angle_gamma  158.22116
_cell_volume       318.89381
_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
  La1 La 0.33480 0.66520 0.00151 1.00000
  La2 La 0.66520 0.33480 0.99849 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.85201 0.14799 0.33351 1.00000
  Nd2 Nd 0.14799 0.85201 0.66649 1.00000
  Nd3 Nd 0.81516 0.18484 0.66682 1.00000
  Nd4 Nd 0.18484 0.81516 0.33318 1.00000
  Nd5 Nd 0.51806 0.48194 0.33020 1.00000
  Nd6 Nd 0.48194 0.51806 0.66980 1.00000

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