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Tb3Nd2Tm3

Alexandria ALEX

Alex-ID: agm005573449 · 空间群: R32 (#155)

基础信息

化学式
Tb3Nd2Tm3
Alex-ID
agm005573449
元素数
3
位点数
8
空间群
R32 (#155)
晶系
trigonal
体积
265.23
ų
晶胞参数 a
6.4598
Å
晶胞参数 b
6.4598
Å
晶胞参数 c
6.4598
Å
α 角
84.27
°
β 角
84.27
°
γ 角
95.73
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Nd2Tm3
Tb
3.00 · 37.5%
Nd
2.00 · 25.0%
Tm
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1442
eV/atom
形成能
0.1390
eV/atom
校正后总能量
-35.7445
eV
原始总能量
-35.7445
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
12.8048
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_186_spg155

分解产物

Tb5Nd3 Nd TbTm5

计算时间

2023-06-06 00:21:27.959153

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: agm005573449).

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 agm005573449
data_agm005573449
_cell_length_a     6.45980
_cell_length_b     6.45980
_cell_length_c     6.45980
_cell_angle_alpha  84.27264
_cell_angle_beta   84.27264
_cell_angle_gamma  95.72736
_cell_volume       265.23137
_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 0.28952 0.71048 1.00000 1.00000
  Tb2 Tb 1.00000 0.28952 0.28952 1.00000
  Tb3 Tb 0.71048 1.00000 0.71048 1.00000
  Nd1 Nd 0.29776 0.29776 0.70224 1.00000
  Nd2 Nd 0.70224 0.70224 0.29776 1.00000
  Tm1 Tm 0.19041 0.80959 0.50000 1.00000
  Tm2 Tm 0.50000 0.19041 0.19041 1.00000
  Tm3 Tm 0.80959 0.50000 0.80959 1.00000
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