Tb2Cu5Ni4

Alexandria ALEX

Alex-ID: agm003364591 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Tb2Cu5Ni4

Alex-ID

agm003364591

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

166.30

Å³

晶胞参数 a

4.9623

晶胞参数 b

4.8941

晶胞参数 c

8.3225

α 角

81.31

β 角

72.66

γ 角

59.54

组成

元素组成（原子分数）

组成信息

化学式

Tb2Cu5Ni4

2.00 · 18.2%

5.00 · 45.5%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1022

eV/atom

形成能

-0.1589

eV/atom

校正后总能量

-54.9474

原始总能量

-54.9474

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4036

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

TbCu3Ni2 TbCu4Ni Tb3Cu2Ni7

计算时间

2022-02-05 10:52:12.457538

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: agm003364591).

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

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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 agm003364591
data_agm003364591
_cell_length_a     4.96225
_cell_length_b     4.89413
_cell_length_c     8.32252
_cell_angle_alpha  81.30724
_cell_angle_beta   72.65515
_cell_angle_gamma  59.53845
_cell_volume       166.29886
_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 0.86532 0.00000 0.26936 1.00000
  Tb2 Tb 0.13468 1.00000 0.73064 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.46667 0.32158 0.74508 1.00000
  Ni2 Ni 0.53333 0.67842 0.25492 1.00000
  Ni3 Ni 0.21175 0.32158 0.25492 1.00000
  Ni4 Ni 0.78825 0.67842 0.74508 1.00000

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