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Tb3(Nd2Er)4

Alexandria ALEX

Alex-ID: agm005706655 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3(Nd2Er)4
Alex-ID
agm005706655
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
509.84
ų
晶胞参数 a
7.0219
Å
晶胞参数 b
7.0219
Å
晶胞参数 c
12.6092
Å
α 角
73.83
°
β 角
73.83
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3(Nd2Er)4
Tb
3.00 · 20.0%
Nd
8.00 · 53.3%
Er
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1696
eV/atom
形成能
0.1663
eV/atom
校正后总能量
-67.8329
eV
原始总能量
-67.8329
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
24.5737
总磁矩
0.0007
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

Tb(NdEr3)2 Tb5Nd3 Nd

计算时间

2023-06-29 18:53:55.535580

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: agm005706655).

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 agm005706655
data_agm005706655
_cell_length_a     7.02190
_cell_length_b     7.02190
_cell_length_c     12.60919
_cell_angle_alpha  73.83250
_cell_angle_beta   73.83250
_cell_angle_gamma  59.99999
_cell_volume       509.83772
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.24586 0.24586 0.26241 1.00000
  Nd2 Nd 0.24881 0.75075 0.24970 1.00000
  Nd3 Nd 0.75075 0.75075 0.24970 1.00000
  Nd4 Nd 0.75075 0.24881 0.24970 1.00000
  Nd5 Nd 0.75414 0.75414 0.73759 1.00000
  Nd6 Nd 0.75119 0.24925 0.75030 1.00000
  Nd7 Nd 0.24925 0.24925 0.75030 1.00000
  Nd8 Nd 0.24925 0.75119 0.75030 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33548 0.33548 0.99355 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.66452 0.66452 0.00645 1.00000
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