Tb6Pm7Nd16

Alexandria ALEX

Alex-ID: agm005721189 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Tb6Pm7Nd16

Alex-ID

agm005721189

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

1,046.74

Å³

晶胞参数 a

11.3969

晶胞参数 b

11.3969

晶胞参数 c

11.3969

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Tb6Pm7Nd16

6.00 · 20.7%

7.00 · 24.1%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.2540

eV/atom

形成能

0.2211

eV/atom

校正后总能量

-130.9939

原始总能量

-130.9939

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

38.6011

总磁矩

0.0000

μB

其他信息

原型 ID

A6B7C16_1_spg225

分解产物

Pm2Nd TbPmNd Nd

计算时间

2023-07-01 04:08:59.056616

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: agm005721189).

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 agm005721189
data_agm005721189
_cell_length_a     11.39685
_cell_length_b     11.39685
_cell_length_c     11.39685
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1046.74188
_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 0.26598 0.73402 0.26598 1.00000
  Tb2 Tb 0.73402 0.26598 0.73402 1.00000
  Tb3 Tb 0.73402 0.26598 0.26598 1.00000
  Tb4 Tb 0.26598 0.73402 0.73402 1.00000
  Tb5 Tb 0.73402 0.73402 0.26598 1.00000
  Tb6 Tb 0.26598 0.26598 0.73402 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Pm5 Pm 0.50000 0.00000 0.00000 1.00000
  Pm6 Pm 0.00000 0.00000 0.50000 1.00000
  Pm7 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.87439 0.87439 0.37684 1.00000
  Nd2 Nd 0.87439 0.87439 0.87439 1.00000
  Nd3 Nd 0.87439 0.37684 0.87439 1.00000
  Nd4 Nd 0.37684 0.87439 0.87439 1.00000
  Nd5 Nd 0.12561 0.12561 0.12561 1.00000
  Nd6 Nd 0.12561 0.12561 0.62316 1.00000
  Nd7 Nd 0.12561 0.62316 0.12561 1.00000
  Nd8 Nd 0.62316 0.12561 0.12561 1.00000
  Nd9 Nd 0.65067 0.65067 0.04800 1.00000
  Nd10 Nd 0.65067 0.65067 0.65067 1.00000
  Nd11 Nd 0.65067 0.04800 0.65067 1.00000
  Nd12 Nd 0.04800 0.65067 0.65067 1.00000
  Nd13 Nd 0.34933 0.34933 0.34933 1.00000
  Nd14 Nd 0.34933 0.34933 0.95200 1.00000
  Nd15 Nd 0.34933 0.95200 0.34933 1.00000
  Nd16 Nd 0.95200 0.34933 0.34933 1.00000

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