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TbNi2Ge

Alexandria ALEX

Alex-ID: agm005678564 · 空间群: Pnma (#62)

基础信息

化学式
TbNi2Ge
Alex-ID
agm005678564
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
258.01
ų
晶胞参数 a
5.5445
Å
晶胞参数 b
6.4952
Å
晶胞参数 c
7.1646
Å
α 角
90.00
°
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
TbNi2Ge
Tb
4.00 · 25.0%
Ni
8.00 · 50.0%
Ge
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-0.6234
eV/atom
校正后总能量
-93.2436
eV
原始总能量
-93.2436
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.4864
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_50_spg62

分解产物

TbNi3Ge2 TbNiGe Tb2Ni7

计算时间

2023-07-12 08:08:22.977909

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: agm005678564).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005678564
data_agm005678564
_cell_length_a     5.54447
_cell_length_b     6.49518
_cell_length_c     7.16461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.01414
_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 0.34525 0.25000 0.03043 1.00000
  Tb2 Tb 0.84525 0.75000 0.46957 1.00000
  Tb3 Tb 0.65475 0.75000 0.96957 1.00000
  Tb4 Tb 0.15475 0.25000 0.53043 1.00000
  Ni1 Ni 0.91625 0.05732 0.17287 1.00000
  Ni2 Ni 0.41625 0.94268 0.32713 1.00000
  Ni3 Ni 0.08375 0.55732 0.82713 1.00000
  Ni4 Ni 0.58375 0.44268 0.67287 1.00000
  Ni5 Ni 0.08375 0.94268 0.82713 1.00000
  Ni6 Ni 0.58375 0.05732 0.67287 1.00000
  Ni7 Ni 0.91625 0.44268 0.17287 1.00000
  Ni8 Ni 0.41625 0.55732 0.32713 1.00000
  Ge1 Ge 0.65429 0.25000 0.37561 1.00000
  Ge2 Ge 0.15429 0.75000 0.12439 1.00000
  Ge3 Ge 0.34571 0.75000 0.62439 1.00000
  Ge4 Ge 0.84571 0.25000 0.87561 1.00000
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